GENERAL INFO
Title:
G32_G89_OH33
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193341
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:
-1948.46874617
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.9201
0.7679
-1.7277
5.2709
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.7302
-153.8581
-280.4845
-34.9358
-10.3062
7.7561
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1948.46874617
Eh
Zero-point correction
0.518788
Eh
Thermal correction to Energy
0.547214
Eh
Thermal correction to Enthalpy
0.548159
Eh
Thermal correction to Gibbs Free Energy
0.464486
Eh
Sum of electronic and zero-point Energies
-1947.949958
Eh
Sum of electronic and thermal Energies
-1947.921532
Eh
Sum of electronic and thermal Enthalpies
-1947.920588
Eh
Sum of electronic and thermal Free Energies
-1948.004260
Eh
IR spectrum
Selected frequency:
.... select ....
Base
34.7968
48.5900
64.9859
69.9599
91.1897
115.8587
136.1391
154.3006
164.1500
187.1190
197.5010
215.1406
228.7527
245.8685
248.1064
254.8461
262.3176
269.5976
279.7022
289.5373
297.1413
301.7044
327.5026
333.5602
335.0999
348.7870
362.0079
374.4624
388.8653
392.0637
404.2171
412.7816
442.1908
455.0955
463.1335
477.0256
483.7186
495.0991
499.7610
514.3434
517.0184
534.8796
538.7540
549.5257
560.2840
562.4587
569.5772
570.6848
579.8692
582.9139
597.5166
600.5018
612.2345
618.4030
626.9528
634.3778
635.5151
638.8832
644.1761
656.7852
676.3260
678.1633
687.8168
700.8891
702.5042
706.2003
715.4833
730.8987
739.3894
750.3712
756.7642
760.6106
772.3608
777.6259
786.3325
790.4952
797.1716
801.8705
804.3970
810.0624
820.2312
825.8879
837.1914
846.6444
847.5758
854.7585
874.2792
875.9078
894.1681
897.8748
907.2275
917.9816
928.3213
932.0700
947.0205
951.7487
966.6023
972.9174
974.8566
985.4859
993.4526
996.8012
996.9665
1015.7812
1020.1780
1028.9572
1042.1266
1061.4190
1083.6029
1094.7741
1104.3538
1124.5702
1135.1850
1154.4336
1163.7002
1173.9824
1177.3573
1184.0663
1192.1226
1204.6258
1212.6893
1224.8309
1244.4804
1248.8186
1255.2260
1257.5701
1265.0359
1278.0731
1287.9412
1304.0028
1317.1423
1326.6928
1338.1120
1339.4707
1348.0958
1356.2538
1366.9699
1375.9711
1391.1420
1392.0220
1396.3060
1406.2409
1408.9857
1416.1031
1419.6679
1433.9768
1442.6653
1449.7469
1459.2870
1468.6475
1469.7950
1478.8417
1484.5376
1491.5926
1493.7543
1506.4140
1513.2210
1518.2175
1533.9762
1548.6801
1552.3947
1562.8542
1573.6405
1587.1107
1596.4851
1609.6508
1625.4643
1642.5813
1649.4106
1650.5414
1666.2983
1672.7638
1676.1611
1690.2552
1700.3152
1707.2952
1712.3032
1717.4692
1747.2074
3227.9980
3230.6660
3232.4145
3233.1922
3238.4042
3238.6755
3244.5157
3246.7013
3248.8335
3254.1833
3254.6495
3260.8936
3264.0176
3267.1467
3280.2589
3287.7921
3295.1456
3296.8790
3856.4779
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.9201
0.7679
-1.7277
5.2709
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.7302
-153.8581
-280.4845
-34.9358
-10.3062
7.7561
Report data
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