GENERAL INFO
Title:
/GeomOpt_wB97XD M78
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/197544
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Foscato, Marco
Formula:
C24H31Cl2NRu
Calculation type:
Geometry optimization Minimum
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
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2002.83226469
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2002.83226469
Eh
Zero-point correction
0.497148
Eh
Thermal correction to Energy
0.526784
Eh
Thermal correction to Enthalpy
0.527728
Eh
Thermal correction to Gibbs Free Energy
0.437534
Eh
Sum of electronic and zero-point Energies
-2002.335117
Eh
Sum of electronic and thermal Energies
-2002.305481
Eh
Sum of electronic and thermal Enthalpies
-2002.304536
Eh
Sum of electronic and thermal Free Energies
-2002.394731
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.6606
32.5632
41.7860
52.3744
60.3293
70.1016
92.8766
93.5971
110.8865
117.1781
127.1983
137.3212
149.2907
155.7698
167.7543
171.0502
193.7209
205.6432
212.2796
221.5848
230.4783
241.3360
250.5894
254.7601
261.0070
275.2865
280.2384
288.1582
298.9010
306.0085
322.6935
334.7673
347.5995
355.5447
360.9926
373.9043
377.0445
388.3836
414.8156
420.2534
442.3602
471.3010
487.3542
496.1302
538.7241
552.2984
560.6783
593.1213
614.1908
626.6132
634.7542
652.8354
693.3372
718.9282
724.0486
749.5016
759.1334
782.3690
793.2806
797.6799
810.2766
836.1725
846.0328
854.2477
868.2710
878.2478
890.1990
916.7068
923.0645
933.8032
935.0379
942.8085
952.6534
957.5190
996.0304
1001.8097
1003.7778
1014.6022
1018.5606
1020.7243
1025.9475
1036.6141
1043.4997
1063.1389
1065.8330
1081.1620
1089.0890
1092.3298
1106.6615
1110.8897
1131.2813
1151.9597
1181.7652
1184.9842
1202.5940
1204.0289
1216.3950
1218.8038
1242.1118
1261.2104
1262.5316
1278.5965
1285.8021
1299.7579
1304.0891
1307.0264
1332.8858
1339.3754
1360.3967
1364.4766
1367.3893
1372.8200
1397.1617
1399.2807
1406.0167
1407.8924
1410.6502
1414.6069
1449.8028
1454.2195
1459.2448
1464.8802
1470.2428
1473.6159
1475.9703
1477.5378
1480.6046
1482.3136
1486.9817
1490.7951
1491.7052
1494.3628
1499.1906
1506.5835
1521.1609
1542.6108
1666.6796
1674.4569
1678.1992
1691.2379
3008.6255
3054.8275
3063.9272
3068.4698
3072.4571
3075.3832
3077.7684
3085.5960
3103.6999
3133.6361
3136.7271
3141.6491
3143.8834
3148.9917
3157.9467
3160.2337
3165.7496
3172.8781
3174.6280
3181.5274
3190.7870
3193.6643
3199.2625
3201.3231
3202.9537
3210.1511
3220.3386
3221.2019
3227.8264
3233.2919
3240.7596
Report data
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