GENERAL INFO
Title:
G32_P109_OOH-21
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193406
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:
-2023.16516465
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
13.3580
-12.1558
-2.2187
18.1968
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-294.9651
-210.5627
-286.8686
0.6713
-15.3359
5.1437
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2023.16516465
Eh
Zero-point correction
0.509877
Eh
Thermal correction to Energy
0.539414
Eh
Thermal correction to Enthalpy
0.540358
Eh
Thermal correction to Gibbs Free Energy
0.453381
Eh
Sum of electronic and zero-point Energies
-2022.655288
Eh
Sum of electronic and thermal Energies
-2022.625751
Eh
Sum of electronic and thermal Enthalpies
-2022.624806
Eh
Sum of electronic and thermal Free Energies
-2022.711784
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.0200
41.7200
50.2834
66.8686
70.6684
89.3849
104.7285
129.9216
141.3516
171.5862
186.5257
195.6735
208.1193
217.0795
242.0016
248.9537
254.7679
261.3977
270.3869
277.6696
284.2894
290.7431
309.6757
311.3724
336.5228
341.5611
350.1594
363.8598
370.5080
382.4870
394.9475
400.4140
400.9343
418.5124
440.9064
457.2619
469.7738
474.8611
484.2781
489.7181
513.8951
523.8987
527.4468
545.7191
551.9760
564.1610
566.4301
570.9649
577.1387
577.8510
581.7928
594.0747
596.4925
613.4831
620.4250
621.9693
627.9139
634.6032
636.5371
638.8550
641.3434
650.3339
663.5836
674.5868
682.2038
696.2271
699.0553
701.4441
714.2484
730.1166
737.2589
751.6131
759.7071
760.2901
776.1949
783.6216
783.9648
796.2158
798.3512
806.2512
812.4654
820.4386
823.2068
835.4772
838.7933
842.7323
855.1639
867.5731
873.3860
880.8611
883.8393
900.9900
901.5121
919.3341
934.8542
943.8588
947.6916
969.4854
972.5122
978.0183
989.5157
989.8120
1011.5416
1013.7013
1018.6369
1018.9370
1020.2584
1045.7041
1066.5840
1082.9423
1102.7428
1111.8968
1128.4305
1148.3471
1160.7157
1170.6927
1178.2650
1185.8352
1200.2096
1206.2577
1219.4688
1230.0650
1239.0045
1249.5364
1254.2062
1261.7631
1267.0872
1282.7620
1298.9122
1312.2202
1326.7237
1332.0623
1343.5435
1344.0528
1353.2722
1361.7025
1365.4510
1375.5079
1381.1409
1390.0810
1400.0415
1405.1908
1416.2517
1419.1818
1424.3021
1427.4140
1435.4983
1441.0081
1455.6192
1459.2056
1461.6236
1473.1616
1474.0110
1479.7598
1490.2868
1492.4602
1499.2711
1508.9163
1511.9991
1521.3666
1543.9181
1548.8851
1556.4498
1575.5164
1582.4069
1594.2198
1597.5856
1614.7447
1624.6661
1633.8679
1645.3968
1657.1009
1666.2425
1670.0961
1677.3235
1686.8303
1695.4732
1706.8789
1715.6480
1736.9301
3148.9543
3208.3332
3211.4360
3217.3356
3217.4632
3221.1378
3224.6277
3230.7161
3231.0726
3236.0596
3237.8791
3241.6726
3243.7748
3257.7112
3258.0232
3262.2575
3267.0364
3803.7664
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
13.3580
-12.1558
-2.2187
18.1968
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-294.9650
-210.5627
-286.8686
0.6713
-15.3359
5.1437
Report data
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