GENERAL INFO
Title:
/Mechanisms/OH_Insertion/Monometallic/OH_Insertion_NoWater/Carbonate_Isom/Restart
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/7925
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
González Fabra, Joan
Formula:
C 31 H 36 Al 1 N 1 O 7
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
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Butanone
Eps= 18.246000
Eps(inf)= 1.901089
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2026.91892766
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4823
1.6011
-0.3608
2.2115
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-228.5935
-197.3380
-214.4203
9.3130
-23.3978
3.7947
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2026.91892766
Eh
Zero-point correction
0.624346
Eh
Thermal correction to Energy
0.664307
Eh
Thermal correction to Enthalpy
0.665251
Eh
Thermal correction to Gibbs Free Energy
0.553111
Eh
Sum of electronic and zero-point Energies
-2026.294582
Eh
Sum of electronic and thermal Energies
-2026.254620
Eh
Sum of electronic and thermal Enthalpies
-2026.253676
Eh
Sum of electronic and thermal Free Energies
-2026.365817
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.3055
28.5839
30.9817
39.6437
45.3651
60.8510
64.1954
67.9305
75.8297
81.0796
89.0200
90.4046
105.3359
110.0057
111.6818
120.2373
123.5688
142.1523
148.0085
154.8285
156.5782
161.1236
167.4542
177.3501
180.2797
190.6717
194.1446
198.5400
204.4143
207.3449
210.3791
223.9781
226.7584
229.0249
235.0249
237.5534
267.5733
276.5492
281.9809
283.8226
296.8797
301.3628
314.7731
347.1311
355.2939
360.5798
372.1100
379.9688
385.4089
416.0461
430.4020
433.1904
441.0289
462.1460
467.2414
476.3456
515.3759
524.5008
527.9205
530.9153
536.9156
542.1197
544.2944
555.8478
588.0454
590.0126
594.0338
595.0389
597.4339
625.6393
635.1838
663.5191
664.9109
672.6146
676.6644
684.0617
717.7505
721.5326
772.6013
778.5241
782.8986
788.7642
854.4021
874.0032
878.3473
883.2619
887.3717
889.9504
893.4976
903.7515
918.4991
920.6182
929.3862
952.7939
963.7996
966.4902
978.8412
987.0106
987.8911
988.8853
990.8225
1010.8325
1013.4978
1036.3814
1042.1580
1043.5111
1056.2862
1058.6682
1059.0510
1062.0812
1065.7788
1071.4298
1072.9401
1073.2855
1074.8929
1075.4873
1076.7951
1108.6496
1128.0119
1136.0416
1159.9389
1175.0484
1192.7136
1194.8254
1195.6609
1200.6502
1256.0918
1262.7395
1277.1460
1287.3274
1291.0014
1295.0484
1302.3157
1308.9506
1310.2580
1311.7925
1319.2775
1327.6550
1337.0216
1343.6797
1351.9015
1364.2813
1367.4613
1381.4457
1402.0060
1405.6109
1409.0592
1410.1118
1412.1257
1416.1671
1418.0400
1424.9106
1425.0084
1425.7390
1451.1840
1454.2767
1457.3897
1459.9049
1465.7159
1470.6945
1471.7655
1475.8201
1476.6596
1477.9509
1479.1555
1480.7438
1481.7201
1482.3300
1491.6443
1493.2809
1497.4508
1499.4263
1508.2207
1509.0064
1511.3090
1524.6245
1531.2800
1534.8120
1545.9498
1650.1100
1652.1074
1653.3214
1681.2327
1685.8713
1687.7720
2453.6193
3038.3199
3042.9750
3045.3377
3046.2646
3048.9283
3049.8608
3050.6520
3052.3184
3055.5361
3087.5233
3100.4179
3102.5267
3107.0308
3107.2217
3107.9488
3109.5600
3112.5821
3113.2059
3124.1995
3124.6677
3129.7478
3131.7343
3133.6318
3136.0128
3137.7194
3142.0569
3152.7211
3171.1649
3172.4993
3173.3371
3177.1599
3179.0437
3182.9293
3190.6820
3259.4694
3694.7928
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4823
1.6011
-0.3608
2.2115
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-228.5934
-197.3375
-214.4200
9.3131
-23.3978
3.7943
Report data
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