GENERAL INFO
Title:
000108572
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85893
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 15 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:
-632.459180762
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.9150
-2.6961
3.8701
5.5447
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-71.7355
-81.6585
-90.6989
-4.7705
2.1319
7.7518
JOB
|
Energies
Energy
Value
Units
SCF Done:
-632.459168242
Eh
Zero-point correction
0.234205
Eh
Thermal correction to Energy
0.250454
Eh
Thermal correction to Enthalpy
0.251398
Eh
Thermal correction to Gibbs Free Energy
0.188657
Eh
Sum of electronic and zero-point Energies
-632.224963
Eh
Sum of electronic and thermal Energies
-632.208714
Eh
Sum of electronic and thermal Enthalpies
-632.207770
Eh
Sum of electronic and thermal Free Energies
-632.270511
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-8.3177
24.2168
34.7214
42.2653
64.8464
90.3112
113.2275
122.5694
129.6998
157.4835
201.7548
208.7553
221.4192
245.4674
256.7403
287.7420
322.7992
340.4653
383.3887
397.2882
445.4499
496.4074
501.1021
592.2984
667.8165
679.0352
742.1413
779.6006
800.2072
813.7993
849.2591
912.1231
951.5775
967.5677
1011.5366
1025.8917
1062.2700
1078.3860
1080.0191
1091.8136
1112.2946
1127.2735
1136.3875
1160.3145
1207.8877
1249.6874
1251.2611
1266.3063
1303.3737
1313.8847
1335.2131
1358.5918
1392.6305
1393.7127
1402.2204
1462.8572
1464.0921
1468.2944
1471.6221
1474.6314
1480.5214
1484.4894
1486.5338
1653.3838
2210.9102
2278.3680
2977.6558
2988.3194
2993.0884
2997.3628
2997.4604
3009.9152
3014.7531
3022.9522
3074.0675
3087.0717
3092.4788
3094.3136
3102.5290
3102.6423
3109.3566
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.1446
-1.9600
-4.1246
5.5446
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-72.5964
-79.6482
-93.1642
5.1426
4.5123
-6.0288
Report data
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