GENERAL INFO
Title:
t7h_mmm_pmm_opt_ts
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/271275
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Artigas Ruf, Albert
Formula:
C66H36
Calculation type:
Geometry optimization TS
Method(s):
RwB97XD - Grimme-D2
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2534.11011575
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3759
-0.1417
-0.1546
0.4304
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-334.4856
-352.2657
-359.6932
2.2855
-7.3788
8.8344
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2534.11011575
Eh
Zero-point correction
0.811386
Eh
Thermal correction to Energy
0.854288
Eh
Thermal correction to Enthalpy
0.855232
Eh
Thermal correction to Gibbs Free Energy
0.739332
Eh
Sum of electronic and zero-point Energies
-2533.298729
Eh
Sum of electronic and thermal Energies
-2533.255828
Eh
Sum of electronic and thermal Enthalpies
-2533.254884
Eh
Sum of electronic and thermal Free Energies
-2533.370783
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-27.8309
22.1190
26.8789
34.5500
35.9919
41.5620
49.7943
62.1573
65.9154
75.2118
85.6254
92.6289
98.6722
101.4938
102.0598
110.2201
113.6443
124.6037
137.7272
154.3980
167.8011
179.5506
189.8663
192.8294
203.8297
206.3097
212.9022
214.6445
234.0013
249.1222
253.1704
258.3912
270.0541
280.7019
288.9669
294.2493
298.7992
313.7347
341.6305
347.9320
366.0765
379.3056
384.2160
391.9953
403.7480
420.5137
427.0788
430.5769
435.8593
440.3565
452.5210
459.0716
469.2506
474.1232
484.5475
490.5578
493.7954
505.2914
512.5692
515.3483
521.8173
524.1606
526.4162
537.8024
540.7019
542.2120
548.9373
552.7174
557.2770
567.5274
569.3239
571.1425
576.9914
578.7175
582.4284
594.9368
598.6119
600.7124
606.2322
616.9537
636.3741
642.3242
653.4997
658.1684
661.4971
668.4616
672.6413
675.1439
687.6744
696.5919
700.0065
707.0155
714.3735
725.0011
726.8763
749.6661
751.7643
763.2203
765.8125
771.0470
774.0687
775.0169
777.6199
782.2332
786.4379
787.1254
801.3177
813.2353
818.6051
820.3895
821.8167
824.5383
828.5231
830.8851
834.6887
836.3150
838.9026
841.1284
841.9111
844.2813
864.2257
874.0091
875.4241
879.4969
883.1730
886.8682
897.2975
900.6787
904.8864
908.3235
909.5034
912.9349
915.1928
915.6525
931.6684
946.1525
946.7370
963.0915
985.5530
988.0751
990.2571
996.1531
999.2726
1000.1171
1001.3543
1001.8568
1007.3453
1009.4776
1013.3844
1013.7519
1017.4206
1025.2508
1031.0427
1034.3479
1035.0832
1035.8584
1040.2259
1058.7774
1061.5970
1065.0787
1067.3861
1071.0808
1071.9548
1076.6645
1078.5523
1097.9694
1101.3047
1128.2816
1144.0418
1149.4071
1152.8788
1161.5866
1164.4531
1164.7888
1167.2132
1167.7206
1168.9836
1172.4519
1173.6354
1177.0558
1179.8169
1186.2118
1189.3550
1190.8665
1198.9030
1202.6272
1206.9373
1214.7351
1219.7694
1241.2809
1244.2227
1245.5476
1250.3184
1260.4455
1263.8510
1271.0082
1271.7987
1275.0974
1278.2470
1286.3059
1287.4520
1302.4795
1308.2627
1309.4947
1332.9579
1338.2716
1350.8007
1356.2734
1376.1112
1381.9586
1390.2069
1401.2908
1405.5950
1409.9483
1415.2213
1420.6878
1422.0320
1425.5153
1427.5588
1437.3451
1440.6316
1444.4132
1447.0269
1452.8992
1459.3473
1463.4316
1469.0619
1473.5716
1476.7834
1478.1199
1480.6226
1483.8000
1489.2595
1495.8206
1508.6515
1509.2422
1513.9054
1523.7981
1567.2279
1571.3021
1571.6782
1576.1237
1578.8292
1581.6908
1582.0189
1585.0401
1617.3078
1634.8782
1645.1138
1652.9491
1654.4061
1659.4937
1675.6579
1681.8839
1687.1566
1687.9562
1692.5484
1694.1107
1707.6808
1709.7810
1712.7820
1716.4598
1716.9934
1719.7852
3198.0903
3198.7961
3198.8190
3198.8527
3199.5726
3199.6467
3203.6576
3204.4956
3205.5881
3206.1062
3206.7171
3207.1933
3209.2936
3211.8225
3212.1051
3212.2634
3212.7568
3212.8559
3217.4682
3223.6329
3224.2659
3224.6384
3225.2932
3226.2718
3226.5042
3227.0668
3233.4405
3235.2532
3236.4487
3236.6759
3239.6896
3247.4958
3251.1077
3253.4183
3285.8620
3299.8425
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3759
-0.1417
-0.1546
0.4304
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-334.4857
-352.2659
-359.6933
2.2855
-7.3789
8.8345
Report data
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