GENERAL INFO
Title:
000164738
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/100434
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 13 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:
-556.210857626
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.5771
-0.4764
-0.0098
2.6208
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-67.4645
-64.6586
-82.0641
-9.8801
-0.4569
0.6945
JOB
|
Energies
Energy
Value
Units
SCF Done:
-556.210866365
Eh
Zero-point correction
0.213260
Eh
Thermal correction to Energy
0.225952
Eh
Thermal correction to Enthalpy
0.226897
Eh
Thermal correction to Gibbs Free Energy
0.174749
Eh
Sum of electronic and zero-point Energies
-555.997606
Eh
Sum of electronic and thermal Energies
-555.984914
Eh
Sum of electronic and thermal Enthalpies
-555.983970
Eh
Sum of electronic and thermal Free Energies
-556.036118
Eh
IR spectrum
Selected frequency:
.... select ....
Base
72.7105
84.7839
109.8327
122.6324
157.3798
158.5842
200.2505
257.1098
258.2325
273.8202
325.1516
381.0431
396.9525
430.1976
461.1170
464.4348
528.5817
546.8981
604.9313
622.7932
647.3204
687.5272
747.2925
789.1559
799.9468
840.5569
842.4661
918.7061
929.7752
973.8518
995.2958
1036.5399
1045.9410
1052.6321
1112.9183
1121.1426
1138.3723
1157.1733
1195.7460
1232.6520
1250.0121
1302.0319
1312.6114
1392.7106
1410.0802
1418.1098
1427.0273
1442.4856
1463.6807
1465.1971
1467.3546
1471.3742
1472.9312
1474.2975
1479.9647
1486.1357
1585.0175
1608.0901
1636.1221
2948.3952
2962.3537
2965.3005
3030.9024
3031.2383
3032.2488
3072.7098
3096.6810
3116.1073
3133.1826
3155.6759
3169.2759
3608.6779
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.5598
0.5616
0.0025
2.6206
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-66.8650
-65.3830
-82.0925
10.1839
-0.0121
-0.0060
Report data
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