GENERAL INFO
Title:
/GeomOpt_PBEPBE M62
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/199950
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R.
Formula:
C26H35Cl2NRu
Calculation type:
Geometry optimization Minimum
Method(s):
RHF RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
UAHF
Solvent
Chloroform
Eps= 4.711300
Eps(inf)= 2.090627
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2072.29442585
Eh
Energy
Value
Units
HF
-2072.2944259
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.98340735
Eh
Energy
Value
Units
HF
-2079.9834073
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.98340735
Eh
Energy
Value
Units
HF
-2079.9834073
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.98354232
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2079.98354232
Eh
Zero-point correction
0.529739
Eh
Thermal correction to Energy
0.562920
Eh
Thermal correction to Enthalpy
0.563864
Eh
Thermal correction to Gibbs Free Energy
0.467814
Eh
Sum of electronic and zero-point Energies
-2079.453803
Eh
Sum of electronic and thermal Energies
-2079.420622
Eh
Sum of electronic and thermal Enthalpies
-2079.419678
Eh
Sum of electronic and thermal Free Energies
-2079.515728
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.0779
41.1265
58.5629
59.1447
67.7184
75.0259
86.4147
90.6898
94.8099
101.6248
108.3229
118.7575
128.4586
137.6099
146.9826
155.5395
165.9015
170.4862
176.5868
179.9712
200.5432
210.6801
226.0439
228.1558
231.8914
238.8176
243.7932
253.4519
266.0925
274.8735
288.7738
294.7857
302.0635
312.9290
325.0431
329.7817
335.7575
342.4818
358.4589
377.8508
396.1439
400.7253
417.6217
432.9729
440.1071
454.5435
471.0150
479.3654
512.7833
517.2335
528.0828
530.6778
565.4431
583.8470
600.4472
606.6433
623.2181
632.3199
690.3399
694.4461
722.2828
747.6925
749.7832
760.5095
764.6949
769.3408
790.4417
807.5583
824.2554
830.3805
846.3134
856.4164
860.8915
882.8904
886.5487
892.3416
903.0892
906.4747
910.2198
914.8802
945.8837
953.2095
957.3868
960.4933
964.6853
968.2869
969.0397
970.8582
977.7408
989.9399
1000.7000
1017.4107
1023.1501
1030.1011
1038.7770
1048.8453
1049.7004
1054.5911
1075.8743
1096.1075
1114.6245
1120.6701
1125.9416
1135.3487
1139.7299
1143.2922
1158.5601
1176.9126
1185.6482
1193.0730
1211.5533
1212.2626
1224.9610
1233.4197
1240.5907
1243.6859
1280.0751
1281.7689
1293.5946
1297.2910
1310.1491
1324.0060
1334.5589
1335.6827
1336.1940
1338.4713
1340.7386
1347.4433
1366.4602
1369.3307
1375.0033
1378.9172
1379.3875
1385.4065
1391.7438
1395.4520
1396.7805
1398.8336
1404.6664
1405.7931
1407.0437
1412.3728
1415.3026
1417.5824
1424.5999
1426.3011
1428.2699
1449.9124
1450.8961
1472.1572
1586.8366
1589.0081
1592.1336
1608.5150
2740.0009
2805.5163
2913.8020
2917.3300
2918.7904
2949.1986
2952.2514
2954.1075
2958.9655
2960.3027
2972.8301
2980.5895
2986.7242
3000.9487
3024.5541
3030.4889
3031.3996
3033.3327
3038.6073
3040.4923
3045.0678
3047.8711
3048.8569
3062.9324
3066.7694
3067.9567
3069.2226
3070.0423
3074.1432
3079.1160
3079.1602
3089.0838
3089.5709
3104.3941
3190.4978
Report data
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