GENERAL INFO
Title:
000208267
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/122172
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 15 N 1 O 1
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:
-861.809269187
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5084
-0.3597
1.4049
1.5367
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-113.7791
-109.7460
-121.8506
0.4772
5.7276
2.5531
JOB
|
Energies
Energy
Value
Units
SCF Done:
-861.809251050
Eh
Zero-point correction
0.282798
Eh
Thermal correction to Energy
0.299351
Eh
Thermal correction to Enthalpy
0.300295
Eh
Thermal correction to Gibbs Free Energy
0.237793
Eh
Sum of electronic and zero-point Energies
-861.526453
Eh
Sum of electronic and thermal Energies
-861.509900
Eh
Sum of electronic and thermal Enthalpies
-861.508956
Eh
Sum of electronic and thermal Free Energies
-861.571458
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.1313
40.6901
47.8723
92.0805
112.8814
137.9104
156.0643
212.3604
225.7218
240.7052
270.7182
300.2544
318.5521
350.5520
381.8826
407.2443
420.9277
435.2836
441.2791
477.5971
502.1902
508.4746
533.0254
549.6217
597.1859
613.0609
619.8194
642.6752
678.4070
691.6157
707.1237
738.6836
739.2310
757.7804
775.6925
808.4050
827.7498
833.6450
844.8224
867.0325
882.7210
901.8166
917.0056
936.5093
962.4005
965.9164
971.1237
974.6202
982.4833
983.6244
984.0998
995.1665
1024.6677
1026.0323
1089.5326
1096.0550
1120.5660
1132.7129
1147.5005
1168.1572
1169.9917
1183.9568
1187.3842
1201.6912
1203.6396
1240.9996
1288.0420
1295.5095
1306.8350
1314.5846
1334.3062
1372.7798
1384.9562
1390.1781
1427.0569
1440.2950
1443.8178
1450.8905
1463.2372
1478.4914
1484.4978
1578.9829
1587.2157
1590.0328
1607.2636
1620.4196
1625.0594
2982.1877
3026.2596
3120.5999
3126.9722
3127.9696
3134.6556
3135.7714
3141.8955
3144.8161
3157.4078
3160.4924
3168.1129
3178.1766
3180.5650
3482.3078
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5038
-0.2677
-1.4268
1.5367
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-113.6201
-109.5174
-122.2916
-0.9124
5.6026
-1.7334
Report data
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