GENERAL INFO
Title:
G32_G89_OH81
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193334
Program:
Gaussian 09 ES64L-G09RevE.01
Author:
Mates Torres, Eric
Formula:
C 46 H 19 N 2 O 1
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:
-1948.46266350
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
12.7617
-0.3418
-0.8921
12.7974
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.0371
-181.1060
-278.1470
-62.0875
-1.8769
9.9357
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1948.46266350
Eh
Zero-point correction
0.518471
Eh
Thermal correction to Energy
0.547333
Eh
Thermal correction to Enthalpy
0.548277
Eh
Thermal correction to Gibbs Free Energy
0.462595
Eh
Sum of electronic and zero-point Energies
-1947.944193
Eh
Sum of electronic and thermal Energies
-1947.915331
Eh
Sum of electronic and thermal Enthalpies
-1947.914387
Eh
Sum of electronic and thermal Free Energies
-1948.000068
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.1984
40.4764
51.8660
59.1562
75.0109
99.0374
117.3872
132.9672
150.7581
154.6800
185.7964
200.6317
226.9633
234.4067
241.5914
251.5417
254.8519
266.1187
280.8459
286.3946
296.4974
315.9678
338.3686
340.9477
347.4788
347.7960
364.0047
370.6205
377.3093
389.8373
400.7707
415.3407
423.8671
461.8862
468.8683
476.5284
481.8718
490.0396
511.4567
517.5517
523.9299
542.5687
547.9378
553.5947
556.4773
565.0470
567.9810
574.0353
579.8022
588.4316
595.0524
597.8690
608.7142
615.1507
616.9102
624.5738
631.3572
634.9573
637.7341
639.5651
647.4591
673.2375
687.0183
696.8757
699.6854
702.6993
709.7424
714.7253
734.1454
734.7174
747.0298
753.2441
758.1494
770.4560
771.3170
779.0276
781.7986
796.1622
802.5322
808.1674
810.7078
817.0215
827.6482
836.3703
841.5956
844.6085
858.7091
863.8826
866.5535
871.8809
894.2812
896.4513
916.6007
925.9163
949.3756
952.1439
964.2090
971.3789
983.5655
983.7781
991.7815
997.0883
1015.3980
1017.0199
1038.0478
1039.4762
1053.8233
1083.2281
1104.2309
1131.2686
1134.3066
1145.8365
1149.6184
1168.8930
1172.7873
1188.6370
1197.3984
1203.0085
1212.3764
1227.0523
1233.8202
1237.9096
1243.2650
1252.0368
1254.8731
1259.2868
1268.7719
1276.0716
1296.5546
1312.5605
1327.0170
1328.9298
1335.0093
1346.5236
1352.0889
1361.9032
1374.9123
1380.7558
1390.2576
1403.1262
1406.8701
1410.2565
1413.3776
1416.5385
1427.5516
1440.2031
1449.2388
1455.3073
1464.2524
1469.7833
1476.4477
1477.1802
1484.9971
1492.4222
1499.7304
1505.4557
1524.0436
1527.2504
1531.4450
1554.4281
1560.4487
1572.4839
1583.0047
1584.0866
1598.3193
1615.4701
1625.9336
1644.1566
1651.6015
1659.2076
1669.8804
1677.6938
1685.3057
1695.7328
1698.3283
1707.8433
1718.9790
1728.1763
1732.4509
3111.6940
3223.0736
3223.1679
3223.2572
3223.5011
3226.3294
3234.9385
3240.7729
3252.3773
3252.4290
3257.2431
3276.6058
3280.8286
3282.5806
3284.8298
3285.9629
3293.3501
3294.0820
3853.2252
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
12.7617
-0.3419
-0.8920
12.7974
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.0371
-181.1060
-278.1470
-62.0873
-1.8769
9.9357
Report data
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