GENERAL INFO
Title:
000053542
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35255
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 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:
-668.180616094
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4136
-0.5330
-3.1163
3.1885
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-70.0180
-84.5490
-89.0387
-0.7627
-7.9559
-0.5521
JOB
|
Energies
Energy
Value
Units
SCF Done:
-668.180584342
Eh
Zero-point correction
0.200778
Eh
Thermal correction to Energy
0.214090
Eh
Thermal correction to Enthalpy
0.215035
Eh
Thermal correction to Gibbs Free Energy
0.160518
Eh
Sum of electronic and zero-point Energies
-667.979807
Eh
Sum of electronic and thermal Energies
-667.966494
Eh
Sum of electronic and thermal Enthalpies
-667.965550
Eh
Sum of electronic and thermal Free Energies
-668.020067
Eh
IR spectrum
Selected frequency:
.... select ....
Base
38.7287
63.5776
97.2962
111.7811
147.1932
177.2486
186.8634
216.2892
260.4634
271.9413
299.2294
357.6274
389.0323
396.7379
468.8207
484.2188
513.1729
531.6307
570.2680
616.9634
628.2768
657.2703
709.0156
760.2837
765.3528
788.9356
802.6620
837.0308
882.9890
894.0051
937.4381
944.2566
967.6045
985.1553
994.8221
1021.3378
1044.8937
1114.4807
1125.0180
1131.9594
1164.4736
1173.6360
1178.3639
1234.2415
1256.8887
1275.8938
1319.4237
1350.9193
1368.6873
1405.6833
1408.9998
1422.6842
1434.3840
1461.8016
1470.7347
1485.7206
1507.9525
1545.5762
1579.0397
1600.1092
1639.0851
2984.2554
3068.2123
3121.9315
3125.4314
3128.1116
3129.3608
3143.4386
3144.7587
3163.3707
3186.9577
3459.2698
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2764
2.1692
2.3205
3.1885
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-69.2756
-86.3868
-88.0915
4.1382
5.2136
-2.6891
Report data
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