GENERAL INFO
Title:
000112837
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87873
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 9 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:
-629.002032593
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.2427
-3.9431
0.5055
5.8142
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-81.1814
-70.0683
-85.2560
11.7204
-2.0162
-4.9652
JOB
|
Energies
Energy
Value
Units
SCF Done:
-629.002088395
Eh
Zero-point correction
0.175182
Eh
Thermal correction to Energy
0.186549
Eh
Thermal correction to Enthalpy
0.187494
Eh
Thermal correction to Gibbs Free Energy
0.137851
Eh
Sum of electronic and zero-point Energies
-628.826906
Eh
Sum of electronic and thermal Energies
-628.815539
Eh
Sum of electronic and thermal Enthalpies
-628.814595
Eh
Sum of electronic and thermal Free Energies
-628.864238
Eh
IR spectrum
Selected frequency:
.... select ....
Base
64.7623
75.8415
92.3121
200.7084
218.0665
241.3471
281.4087
324.5873
346.5156
384.7990
422.2068
476.5885
477.2692
514.4531
554.7384
564.7348
585.0932
600.0350
648.0377
668.0495
693.1615
713.4119
730.7835
755.0529
788.0165
835.9134
852.3486
871.4413
876.1076
948.3558
989.1837
1007.9254
1031.3120
1059.6183
1092.4115
1141.9223
1155.6873
1159.1032
1185.4754
1236.4136
1244.3822
1269.8566
1333.2715
1372.4194
1410.6487
1422.3068
1433.9090
1464.9679
1510.7911
1567.2917
1595.5735
1607.4406
1618.3079
1637.8710
3077.1773
3129.7109
3138.9125
3145.9546
3164.2355
3166.1482
3467.7907
3600.5686
3651.2318
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.4057
-3.7934
-0.0014
5.8138
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-81.1245
-67.4058
-86.5201
-10.7516
0.0068
0.0017
Report data
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