GENERAL INFO
Title:
/GeomOpt_wB97XD M53
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/197272
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Foscato, Marco
Formula:
C46H58Cl4N2Ru2
Calculation type:
Geometry optimization Minimum
Method(s):
RHF RwB97XD - Grimme-D2
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3910.37665799
Eh
Energy
Value
Units
HF
-3910.376658
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3927.11966406
Eh
Energy
Value
Units
HF
-3927.1196641
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3927.11966406
Eh
Energy
Value
Units
HF
-3927.1196641
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3927.11966422
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3927.11966422
Eh
Zero-point correction
0.936073
Eh
Thermal correction to Energy
0.994988
Eh
Thermal correction to Enthalpy
0.995932
Eh
Thermal correction to Gibbs Free Energy
0.842301
Eh
Sum of electronic and zero-point Energies
-3926.183591
Eh
Sum of electronic and thermal Energies
-3926.124677
Eh
Sum of electronic and thermal Enthalpies
-3926.123733
Eh
Sum of electronic and thermal Free Energies
-3926.277363
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.4154
12.1918
16.7542
24.2328
28.3050
32.2731
42.5055
44.6602
45.4304
49.6449
58.0764
60.6578
64.8211
69.5663
72.6613
77.7960
87.6414
97.6162
103.3467
112.4649
113.7823
120.5817
127.4672
130.6808
138.1740
150.7852
153.5863
158.0755
159.5317
169.2898
171.2820
173.9834
180.9402
182.3471
186.7509
191.7711
199.3272
205.6345
209.1353
213.4785
218.2345
222.4172
226.5502
227.6412
233.6746
234.5958
242.4784
248.4197
251.0430
253.0260
257.1306
261.1032
262.8942
266.0164
268.6281
272.2110
279.7022
287.5860
288.3518
290.0507
296.4645
298.0313
299.5723
302.8558
304.2532
312.6785
314.7740
315.9478
325.2584
331.6051
333.4538
334.0132
341.6372
359.0430
373.6695
390.0662
391.7798
393.5344
394.0643
398.6755
415.0472
421.9990
425.8398
448.0340
471.8016
477.8242
494.4505
496.6624
497.2665
501.1749
520.6075
522.9420
532.1917
534.4519
541.1228
547.7866
550.9801
554.2124
581.4584
587.6316
600.0760
604.4882
606.1888
609.0792
617.8790
619.0558
634.0677
634.7841
635.8544
637.6399
704.6154
710.0162
724.7563
729.2427
730.0966
733.6907
774.8382
777.8325
788.7842
790.3886
802.8457
809.3483
818.4835
829.4819
839.0429
841.3715
877.4398
878.2839
880.1469
883.5321
884.1419
885.0284
912.8760
914.2550
917.5260
924.4773
937.2497
943.7125
944.3429
947.1023
953.9227
954.8472
962.4733
963.0170
965.4964
967.6781
975.9219
977.8309
988.6768
999.7314
1004.0598
1007.1416
1009.8618
1011.7462
1019.3048
1019.5868
1020.7872
1021.1986
1030.0860
1030.6615
1031.5264
1037.9844
1038.1102
1040.7374
1042.9374
1048.2638
1050.8099
1054.8573
1056.1594
1057.0505
1057.2730
1058.2469
1061.2512
1063.0037
1065.0079
1066.3516
1090.4506
1094.8485
1117.3130
1119.8691
1140.6521
1149.6069
1156.8113
1162.2957
1180.4002
1181.2921
1183.9255
1184.1339
1208.0847
1209.7765
1214.2962
1221.3138
1227.3954
1231.8686
1254.2945
1257.6149
1268.2227
1270.7871
1275.9773
1277.3438
1280.6575
1286.3210
1310.3186
1314.9284
1331.3900
1338.0152
1342.7228
1344.8421
1350.4543
1358.3570
1360.7838
1361.9639
1364.8440
1370.9426
1390.1548
1393.7028
1397.9709
1398.6593
1401.4032
1404.1969
1404.5883
1404.9164
1405.9891
1408.5051
1413.2437
1413.4159
1415.5338
1420.4706
1446.3963
1448.1227
1451.6008
1454.1038
1455.9208
1458.3064
1459.0153
1460.1403
1465.0620
1466.1237
1466.6508
1468.5657
1469.3237
1469.6710
1470.8170
1474.6122
1476.0660
1477.9730
1478.8790
1479.9487
1480.2945
1481.7412
1489.5881
1489.7217
1490.9044
1492.6330
1499.5576
1502.3116
1502.7195
1503.8185
1511.4076
1513.5010
1539.4354
1540.3004
1541.3784
1544.4042
1665.2070
1665.9171
1667.3451
1667.9085
1689.6929
1691.6639
1695.0318
1695.4485
3031.3262
3041.9143
3043.5329
3052.9891
3053.0983
3056.1672
3059.3188
3062.9082
3062.9896
3064.2913
3066.0316
3066.6726
3068.6223
3071.0396
3071.4826
3075.0553
3129.3578
3130.2389
3131.5593
3136.6197
3141.4234
3142.2931
3144.7300
3147.8264
3148.6784
3149.4172
3149.6561
3152.0471
3152.4511
3153.1091
3154.1295
3154.9326
3155.3044
3158.6590
3169.3557
3173.1900
3179.8879
3183.0409
3188.2071
3188.6548
3189.0892
3189.3714
3191.7757
3191.9575
3192.2974
3194.9776
3200.9696
3205.2871
3205.3208
3205.9162
3210.4622
3211.1876
3214.7133
3215.8475
3227.9612
3228.1319
3249.3996
3254.5569
Report data
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