GENERAL INFO
Title:
G32_P109_OOH-12
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193409
Program:
Gaussian 09 ES64L-G09RevE.01
Author:
Mates Torres, Eric
Formula:
C 46 H 18 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:
0 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:
-2023.12590900
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5251
-1.5986
-3.1932
3.8830
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-306.9129
-189.4858
-292.4419
1.4104
-21.9132
-0.0841
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2023.12590900
Eh
Zero-point correction
0.509209
Eh
Thermal correction to Energy
0.539053
Eh
Thermal correction to Enthalpy
0.539997
Eh
Thermal correction to Gibbs Free Energy
0.452307
Eh
Sum of electronic and zero-point Energies
-2022.616700
Eh
Sum of electronic and thermal Energies
-2022.586856
Eh
Sum of electronic and thermal Enthalpies
-2022.585912
Eh
Sum of electronic and thermal Free Energies
-2022.673602
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.9780
42.7957
50.6949
61.6602
70.8664
82.8736
104.1541
121.4389
141.7206
158.7595
171.5248
185.7324
214.6277
221.1696
235.7902
251.7814
253.0753
257.3621
278.0270
284.4129
289.0304
296.1573
315.4157
332.6985
333.7379
336.6144
346.9532
355.7743
371.5758
373.9067
384.7535
395.7078
400.7860
413.5555
435.1584
454.7140
467.3132
480.3572
481.0883
492.7297
500.9631
520.8923
529.7125
540.6972
554.9812
556.7899
560.5971
562.5319
569.8445
573.7258
579.9594
583.4896
584.8317
597.5457
612.0106
617.7083
619.4779
622.6764
626.4322
628.1177
638.7172
641.2463
641.5863
652.1303
675.5045
678.7559
686.7878
698.2646
704.3438
712.2963
722.4017
725.3990
744.8809
752.5707
758.9373
759.5916
767.6320
769.7347
777.4334
796.7450
808.5007
813.6156
817.9493
820.2141
832.1979
841.2226
849.4396
859.7644
872.0531
874.8700
882.6856
887.7990
905.5348
909.5151
924.0626
928.6706
942.2780
948.6843
968.0242
974.6287
978.7257
985.3677
989.5736
993.9016
1016.1264
1023.2086
1024.0669
1047.6826
1067.9271
1077.3526
1097.8604
1117.6679
1137.0917
1151.5716
1160.5324
1176.4333
1181.4168
1201.3707
1202.3862
1218.4283
1224.9898
1231.5377
1246.3504
1253.2973
1256.7421
1265.9464
1276.8930
1298.9060
1299.9134
1324.3812
1326.2208
1336.1367
1339.4838
1345.3398
1353.5142
1359.3786
1371.8336
1377.6554
1386.1674
1398.8677
1402.2529
1406.1681
1414.2871
1420.4098
1428.3967
1436.0581
1440.6963
1449.2727
1456.5546
1462.6541
1468.7243
1472.0768
1477.0529
1485.5823
1489.2408
1492.8338
1501.4455
1510.0191
1534.9059
1536.9488
1540.1150
1555.2464
1566.6789
1570.2027
1587.7043
1596.8017
1617.5465
1633.7266
1636.8269
1651.9806
1654.0476
1656.9784
1662.7390
1678.6521
1683.3692
1694.0412
1703.8725
1708.2274
1723.3726
1725.7715
3109.8322
3214.6709
3216.3603
3219.0763
3220.6471
3225.0054
3226.7173
3229.9915
3231.2539
3234.4373
3241.1993
3246.5370
3252.2660
3261.2853
3269.4905
3278.9549
3284.9220
3816.3412
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5251
-1.5986
-3.1932
3.8830
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-306.9130
-189.4858
-292.4419
1.4104
-21.9132
-0.0841
Report data
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