GENERAL INFO
Title:
000060213
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37303
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 11 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:
-744.273499874
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.6170
0.1355
0.0455
7.6183
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-119.6322
-87.3608
-100.9005
3.8573
-0.4141
-0.0100
JOB
|
Energies
Energy
Value
Units
SCF Done:
-744.273498321
Eh
Zero-point correction
0.213112
Eh
Thermal correction to Energy
0.226869
Eh
Thermal correction to Enthalpy
0.227813
Eh
Thermal correction to Gibbs Free Energy
0.171027
Eh
Sum of electronic and zero-point Energies
-744.060386
Eh
Sum of electronic and thermal Energies
-744.046630
Eh
Sum of electronic and thermal Enthalpies
-744.045685
Eh
Sum of electronic and thermal Free Energies
-744.102471
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.2532
47.4608
59.9421
110.3704
125.0170
162.9839
224.9912
228.4096
244.6651
273.4521
345.2044
352.4784
419.8643
443.0567
450.7549
475.3611
497.0900
539.9898
559.7358
568.8465
590.4621
663.0448
680.6340
713.9445
715.9218
738.8965
764.6974
767.6897
829.7492
855.6611
881.0871
893.5533
912.3329
919.5339
963.7990
977.0579
989.4420
996.3694
1000.2299
1046.4886
1070.6203
1115.3685
1135.3028
1137.5052
1148.3383
1183.1228
1199.3605
1211.9750
1231.3502
1259.5676
1291.1664
1306.4752
1355.1465
1374.6959
1398.0120
1400.5492
1425.6689
1436.9286
1443.8127
1460.9147
1471.7041
1475.2132
1494.6375
1588.0089
1588.5953
1619.2084
1627.8542
2976.0987
2988.6306
3033.7180
3057.7345
3088.1008
3123.3249
3124.5279
3146.6371
3148.9467
3172.5729
3184.4875
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.6162
0.1731
0.0561
7.6184
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-119.3338
-87.3932
-100.8993
3.8716
-0.3956
-0.0182
Report data
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