GENERAL INFO
Title:
G32_G89_OH44
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193338
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:
-1948.45149705
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-11.8440
9.6338
-2.5179
15.4735
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-92.6489
-158.6196
-282.5678
-37.4214
-13.3169
3.4809
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1948.45149705
Eh
Zero-point correction
0.518564
Eh
Thermal correction to Energy
0.547148
Eh
Thermal correction to Enthalpy
0.548092
Eh
Thermal correction to Gibbs Free Energy
0.463871
Eh
Sum of electronic and zero-point Energies
-1947.932933
Eh
Sum of electronic and thermal Energies
-1947.904349
Eh
Sum of electronic and thermal Enthalpies
-1947.903405
Eh
Sum of electronic and thermal Free Energies
-1947.987626
Eh
IR spectrum
Selected frequency:
.... select ....
Base
30.5720
45.8017
62.5736
68.0218
92.0989
111.1029
130.4339
156.9156
162.1488
177.3036
191.7444
215.4772
228.3317
231.8021
241.1039
244.9124
259.1946
270.4411
277.9218
280.9127
291.0233
300.0636
321.1248
336.5421
346.1934
357.5969
362.4016
367.5329
383.9810
393.4826
409.0337
418.5496
424.2340
454.3480
470.0983
475.8397
478.0910
491.2583
498.5721
515.3270
521.9174
546.1151
549.4613
555.7845
558.6402
562.3198
567.6872
573.1662
579.6671
581.8614
599.7571
604.7861
614.3707
618.2542
623.4176
627.3459
634.8217
637.2420
641.0447
649.5521
659.6101
675.1928
695.3799
700.6768
704.0989
711.3761
715.4797
725.7353
739.9248
746.1200
750.4126
759.3219
766.4059
776.6576
779.2196
782.4072
797.8239
800.0039
804.4743
809.2777
817.3312
824.3974
828.0607
843.2033
846.3950
857.4318
866.1066
875.2659
881.9862
887.0260
894.5094
902.0082
907.8584
920.9270
932.1365
938.8658
951.4107
969.5077
975.5222
988.2116
992.4213
1001.2637
1005.8835
1012.9870
1019.0300
1038.0813
1042.1526
1067.1900
1100.5895
1113.0610
1118.8878
1128.2736
1138.1499
1164.7396
1175.7016
1181.7370
1189.5723
1198.2432
1210.5661
1220.1356
1221.5402
1225.2484
1237.9914
1241.1672
1249.3440
1252.5697
1263.4322
1269.5732
1283.3633
1303.6510
1325.5997
1327.2518
1331.5882
1337.4805
1341.9765
1351.2865
1355.6442
1366.8745
1383.1813
1387.4541
1392.9279
1405.5281
1411.5740
1425.3899
1433.4050
1438.6605
1451.1081
1453.0427
1457.8507
1459.9836
1469.3647
1484.0244
1485.3726
1491.6230
1494.5021
1507.5795
1515.7209
1535.7140
1537.3724
1542.9601
1553.3480
1567.0675
1575.5374
1581.6103
1596.3271
1618.6914
1630.6022
1634.4310
1642.3467
1656.3000
1664.4231
1676.7276
1681.8424
1683.5370
1702.4214
1707.5257
1719.2745
1721.5567
1728.1750
3222.9851
3223.5299
3230.5723
3233.1980
3238.8634
3239.8083
3241.7891
3246.7342
3253.1187
3258.8909
3259.2500
3267.8777
3277.5720
3280.9885
3281.3131
3291.5500
3295.9229
3295.9944
3843.9579
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-11.8440
9.6338
-2.5179
15.4735
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-92.6489
-158.6196
-282.5678
-37.4214
-13.3169
3.4809
Report data
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