GENERAL INFO
Title:
000042881
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/29599
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 17 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:
-519.503459867
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4898
-0.6320
-0.0804
0.8036
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-78.0868
-66.8324
-66.2186
-2.7740
6.5624
9.4767
JOB
|
Energies
Energy
Value
Units
SCF Done:
-519.503466258
Eh
Zero-point correction
0.241945
Eh
Thermal correction to Energy
0.256415
Eh
Thermal correction to Enthalpy
0.257359
Eh
Thermal correction to Gibbs Free Energy
0.199182
Eh
Sum of electronic and zero-point Energies
-519.261521
Eh
Sum of electronic and thermal Energies
-519.247052
Eh
Sum of electronic and thermal Enthalpies
-519.246107
Eh
Sum of electronic and thermal Free Energies
-519.304284
Eh
IR spectrum
Selected frequency:
.... select ....
Base
34.9224
45.6400
56.4461
64.0681
71.7471
89.1699
148.6183
175.6153
190.4952
225.0205
245.1459
297.7129
303.9915
325.5758
370.0449
386.9548
409.0007
441.1553
509.2332
565.3040
701.1297
792.0419
816.3592
822.6585
858.6036
942.4581
951.1422
955.7699
971.8169
974.8847
1006.4351
1024.5393
1033.2143
1049.6613
1055.7389
1068.7660
1121.7462
1145.8942
1192.8556
1208.0336
1233.3259
1260.3422
1284.4741
1288.5777
1298.3897
1306.4060
1345.4991
1351.4343
1359.8922
1381.3129
1385.9106
1413.6159
1430.7488
1450.0692
1459.5310
1463.7852
1470.8190
1477.7472
1479.6334
1484.5975
1671.7138
2847.7023
2876.2654
2913.6301
2942.7637
2957.7920
2966.7201
2993.2652
3000.7636
3045.4117
3047.3278
3062.1751
3086.2076
3092.8122
3096.4477
3189.6054
3557.3801
3578.0514
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3873
-0.6999
-0.0722
0.8031
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-79.3194
-66.3917
-65.3073
-1.4230
7.3603
8.2678
Report data
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