GENERAL INFO
Title:
000059192
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37900
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 17 N 1 O 2
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
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
JOB
|
Energies
Energy
Value
Units
SCF Done:
-976.246967340
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.3624
0.2093
-3.8682
4.5373
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-130.1725
-127.3689
-131.8437
-4.4256
-13.7629
-0.4247
JOB
|
Energies
Energy
Value
Units
SCF Done:
-976.246942001
Eh
Zero-point correction
0.314035
Eh
Thermal correction to Energy
0.334100
Eh
Thermal correction to Enthalpy
0.335044
Eh
Thermal correction to Gibbs Free Energy
0.259891
Eh
Sum of electronic and zero-point Energies
-975.932907
Eh
Sum of electronic and thermal Energies
-975.912842
Eh
Sum of electronic and thermal Enthalpies
-975.911898
Eh
Sum of electronic and thermal Free Energies
-975.987051
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.4008
16.9127
25.7435
28.3417
36.0179
56.8913
60.7544
65.4879
133.5454
156.0862
188.9191
200.5179
213.1699
219.3678
272.4577
296.1419
313.3368
360.0325
376.1927
402.4110
407.3257
430.6166
444.0113
462.3388
501.9413
518.8013
579.4337
608.0947
612.4510
616.9325
641.1963
679.6585
695.5231
703.4247
711.8211
719.9006
727.8247
771.4912
789.7659
807.6277
830.5916
858.1579
871.5913
883.1728
908.6719
928.8889
936.1502
942.3276
944.2554
968.6203
983.2770
987.2897
989.7112
991.3166
992.8714
998.0187
1002.9201
1005.4924
1021.9466
1029.2291
1048.4128
1056.1893
1084.9245
1098.0719
1116.9482
1161.7073
1172.5832
1186.2994
1189.7988
1199.3649
1212.6343
1236.4140
1247.7472
1284.6995
1304.3191
1312.2134
1320.7305
1325.3013
1334.6901
1380.9722
1383.4474
1397.9767
1411.5932
1434.3344
1438.8813
1453.0670
1470.9923
1473.9651
1483.0291
1486.9315
1550.8162
1582.1548
1590.6145
1598.5408
1614.9624
1618.7324
1620.2543
2976.7591
3007.9435
3056.4739
3085.2127
3118.8475
3123.8551
3127.7623
3131.6277
3134.8305
3136.0513
3144.5285
3152.7974
3157.2331
3159.0895
3160.1584
3171.1906
3181.4071
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.7898
0.4077
3.5553
4.5375
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-135.9477
-123.4068
-129.9083
6.4699
11.1107
2.3269
Report data
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