GENERAL INFO
Title:
000112444
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88068
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 15 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:
-519.321907309
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5933
0.7831
1.1490
2.1148
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-67.4493
-69.8718
-72.9911
-6.6076
-2.9518
1.7916
JOB
|
Energies
Energy
Value
Units
SCF Done:
-519.321923983
Eh
Zero-point correction
0.229852
Eh
Thermal correction to Energy
0.242503
Eh
Thermal correction to Enthalpy
0.243447
Eh
Thermal correction to Gibbs Free Energy
0.188093
Eh
Sum of electronic and zero-point Energies
-519.092072
Eh
Sum of electronic and thermal Energies
-519.079421
Eh
Sum of electronic and thermal Enthalpies
-519.078477
Eh
Sum of electronic and thermal Free Energies
-519.133831
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.9282
34.9966
44.1275
87.0585
125.2764
141.9726
151.3196
218.9316
227.6690
297.4960
341.3345
392.7128
406.1495
458.5339
516.8050
581.1306
620.6479
752.0682
763.2588
772.0569
792.3933
821.4108
888.9556
899.7344
899.9039
952.9833
954.9056
964.0115
993.1541
999.2564
1037.6417
1042.9365
1055.6720
1075.5803
1090.0756
1132.7238
1143.6108
1163.5275
1181.9730
1221.9181
1226.9543
1237.1262
1277.0608
1295.7911
1301.6910
1324.2826
1335.4291
1349.5071
1391.0173
1401.6354
1414.2569
1444.2264
1458.2376
1470.5608
1476.8130
1479.8559
1484.8545
1493.1320
1563.1597
1583.7112
2907.0594
2924.6168
2955.8372
2973.7772
2976.9779
2998.3822
3008.1803
3046.9980
3076.7168
3077.9156
3080.4573
3122.6989
3136.1728
3160.7959
3176.5390
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.7026
-1.1922
0.3897
2.1147
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-68.5698
-68.2973
-73.8798
-7.3551
-0.3988
0.0664
Report data
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