GENERAL INFO
Title:
G32_G89_OOH44
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193321
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:
-2023.58473370
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-23.5167
3.8946
-15.9862
28.7013
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-117.5866
-124.2308
-329.1019
-40.7826
-82.9057
17.6144
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2023.58473370
Eh
Zero-point correction
0.520240
Eh
Thermal correction to Energy
0.552086
Eh
Thermal correction to Enthalpy
0.553030
Eh
Thermal correction to Gibbs Free Energy
0.457412
Eh
Sum of electronic and zero-point Energies
-2023.064494
Eh
Sum of electronic and thermal Energies
-2023.032648
Eh
Sum of electronic and thermal Enthalpies
-2023.031704
Eh
Sum of electronic and thermal Free Energies
-2023.127322
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.9454
21.3141
27.4893
46.9842
59.4069
64.4487
65.7934
74.7347
94.0415
99.4841
113.2499
114.6131
137.6008
163.4176
168.3434
187.7045
214.6097
232.7914
243.2047
248.7369
253.6958
263.4296
275.9811
283.9211
299.3273
321.0676
327.0965
341.6914
347.3115
350.2731
370.7864
381.4539
386.4027
399.0282
404.4244
422.8603
453.8007
469.1415
476.1910
476.5141
494.1568
497.3182
515.4587
523.2760
539.0203
552.7026
555.1602
556.6797
563.2060
565.9234
571.3411
582.8564
583.2209
593.5433
602.7005
615.2069
617.4964
620.6591
628.7190
630.8388
639.4585
640.5381
650.9003
662.6076
675.7730
694.7893
702.4024
705.1337
711.6995
713.5064
732.5089
748.7188
750.2450
758.0138
759.9935
774.3457
778.2044
783.7149
788.1126
809.7751
810.2724
810.9665
815.5978
825.4030
829.5464
842.3051
846.5397
862.6012
877.6937
880.3171
890.1482
892.1506
899.1034
915.2326
927.4046
928.0530
935.0823
947.3579
947.7909
951.6679
972.5067
978.4210
1002.5676
1002.7425
1012.1897
1016.1560
1024.0108
1024.3030
1039.6094
1047.1223
1072.1761
1102.9885
1112.9588
1130.2919
1142.4160
1146.6039
1175.3032
1175.5681
1181.8798
1194.7411
1200.7562
1213.1429
1226.4123
1239.3672
1242.2389
1248.3642
1252.2115
1255.7022
1262.2005
1265.4749
1266.1528
1302.1189
1316.8312
1333.5486
1335.9852
1338.8728
1348.9512
1355.2816
1356.1846
1365.8482
1379.3875
1405.1622
1410.8868
1411.6077
1417.2148
1422.6177
1437.5647
1437.7898
1443.1435
1447.7186
1459.7081
1466.6675
1470.4780
1473.7101
1492.4638
1493.3075
1499.7051
1502.0058
1520.8049
1531.1894
1533.4355
1542.8125
1556.9059
1559.2355
1570.2965
1588.3610
1592.4839
1615.2953
1622.3253
1634.3950
1655.6657
1655.8645
1659.3580
1676.6430
1679.2372
1682.8084
1700.0842
1712.5216
1716.7477
1721.1190
1722.6765
1729.4638
3232.2728
3232.5039
3240.0495
3240.2043
3242.1738
3243.1924
3247.9245
3248.1717
3264.0173
3264.7031
3270.9645
3271.2700
3279.6630
3280.1575
3291.1252
3293.2672
3299.8429
3300.7816
3867.1162
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-23.5168
3.8946
-15.9862
28.7013
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-117.5865
-124.2308
-329.1019
-40.7826
-82.9057
17.6144
Report data
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