GENERAL INFO
Title:
000289616
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/183262
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C8H15NO2
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:
-518.412941591
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.7102
-2.0777
-1.8422
4.6342
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-80.0310
-62.6052
-68.7610
-2.1038
-12.0795
-0.8330
JOB
|
Energies
Energy
Value
Units
SCF Done:
-518.412844687
Eh
Zero-point correction
0.225134
Eh
Thermal correction to Energy
0.236336
Eh
Thermal correction to Enthalpy
0.237280
Eh
Thermal correction to Gibbs Free Energy
0.188736
Eh
Sum of electronic and zero-point Energies
-518.187711
Eh
Sum of electronic and thermal Energies
-518.176509
Eh
Sum of electronic and thermal Enthalpies
-518.175565
Eh
Sum of electronic and thermal Free Energies
-518.224109
Eh
IR spectrum
Selected frequency:
.... select ....
Base
56.1908
99.3912
111.2801
170.7941
209.8271
266.0685
301.9210
314.6237
321.3653
348.9402
390.2316
407.9740
466.4299
483.6016
500.9376
546.3118
625.0577
655.2864
726.9338
771.5755
787.4449
814.8695
837.5672
855.5808
859.9691
918.1024
926.6727
947.8834
964.2081
1047.5502
1058.7841
1085.1419
1087.8642
1107.8011
1117.4647
1143.4827
1166.7611
1187.3971
1245.1238
1261.0952
1268.1481
1301.9177
1319.6689
1337.3464
1342.2495
1342.9891
1346.9263
1358.2262
1369.3385
1437.7538
1453.0535
1457.7096
1460.5141
1467.6301
1474.9373
1570.8932
1636.1752
2952.6865
2964.0193
2973.3946
2981.6092
2984.9768
2991.6873
3015.8988
3032.4787
3042.4796
3048.4760
3058.7455
3068.2507
3390.2262
3554.5770
3621.9527
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.8005
-1.1104
2.4081
4.6342
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-81.3652
-63.2347
-66.8067
-2.8456
-10.8438
-1.0660
Report data
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