GENERAL INFO
Title:
G32_G89_OOH52
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193320
Program:
Gaussian 09 ES64L-G09RevE.01
Author:
Mates Torres, Eric
Formula:
C 46 H 19 N 2 O 2
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:
1 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2023.58567258
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-13.5025
17.0171
-14.9018
26.3432
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-49.4347
-177.9890
-321.5592
-7.7168
-48.8243
58.6155
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2023.58567258
Eh
Zero-point correction
0.521302
Eh
Thermal correction to Energy
0.552732
Eh
Thermal correction to Enthalpy
0.553676
Eh
Thermal correction to Gibbs Free Energy
0.460173
Eh
Sum of electronic and zero-point Energies
-2023.064371
Eh
Sum of electronic and thermal Energies
-2023.032941
Eh
Sum of electronic and thermal Enthalpies
-2023.031997
Eh
Sum of electronic and thermal Free Energies
-2023.125500
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.1612
22.9418
33.7902
48.8765
61.1668
72.0158
73.9522
87.2237
102.4275
114.5199
119.6435
139.1357
157.1954
167.3969
172.0315
191.7339
216.9117
235.4149
248.6455
252.3472
254.6208
264.5679
281.0747
285.6284
302.9595
323.3995
330.6679
348.4195
349.2990
354.7557
372.7375
385.6342
391.3823
402.7710
405.7746
427.0555
456.1965
471.7000
478.0725
478.5052
496.2631
497.7035
520.6089
525.8447
542.6574
554.2775
557.5468
559.8507
567.0826
571.1332
574.7976
584.7166
587.0674
597.6815
605.4551
618.5937
620.3933
622.6197
633.4353
635.1024
642.9274
645.7838
652.6219
668.3663
677.6626
697.6928
705.3297
707.6035
713.8346
716.9690
734.7752
751.9204
753.3431
760.4059
762.1985
777.9013
781.2568
786.8604
791.5595
811.7360
812.1052
815.1850
817.2950
831.3617
835.2056
844.9174
849.7902
864.6201
878.0071
880.7837
889.9452
892.5411
901.8044
907.6299
933.2621
933.9451
937.1710
949.1596
949.2515
953.1761
975.7245
980.4109
1001.7448
1002.2778
1011.2373
1013.5925
1029.7430
1030.1538
1041.4582
1049.5880
1074.2534
1104.4814
1117.6654
1127.3081
1136.4313
1149.2260
1176.0164
1177.3717
1183.9530
1195.8624
1207.7828
1216.5288
1229.7849
1234.7840
1241.3715
1250.3773
1257.7563
1259.7612
1266.6013
1267.3886
1268.7684
1303.6012
1320.0681
1330.7825
1333.6024
1338.1544
1352.1099
1354.4264
1359.3518
1364.7723
1382.7559
1404.5360
1411.8478
1413.3098
1419.0990
1426.7394
1439.3387
1441.4603
1446.5039
1451.5595
1463.0340
1469.8591
1473.6266
1475.9463
1494.2735
1494.3018
1501.9216
1503.6788
1523.3844
1533.4785
1536.9205
1545.0352
1559.0579
1559.8189
1572.8428
1591.1409
1593.6963
1617.3421
1624.2533
1635.7555
1656.6049
1658.2294
1660.6393
1678.5920
1681.4254
1685.3210
1702.5052
1715.3120
1717.6970
1721.9944
1724.7727
1731.1457
3223.3625
3223.5917
3227.9185
3227.9657
3237.9319
3239.1020
3241.2144
3241.8005
3259.3988
3260.4165
3272.9101
3273.0700
3282.1680
3282.5206
3292.4743
3293.2113
3305.5484
3305.6735
3865.1816
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-13.5025
17.0171
-14.9018
26.3432
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-49.4347
-177.9890
-321.5591
-7.7168
-48.8243
58.6154
Report data
This HTML file