GENERAL INFO
Title:
000117495
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89504
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 21 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:
-559.972483401
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8988
-1.5062
-1.0841
2.0620
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-73.2588
-79.0300
-73.3288
-3.6969
0.6484
5.5418
JOB
|
Energies
Energy
Value
Units
SCF Done:
-559.972431837
Eh
Zero-point correction
0.292926
Eh
Thermal correction to Energy
0.309088
Eh
Thermal correction to Enthalpy
0.310032
Eh
Thermal correction to Gibbs Free Energy
0.249870
Eh
Sum of electronic and zero-point Energies
-559.679506
Eh
Sum of electronic and thermal Energies
-559.663344
Eh
Sum of electronic and thermal Enthalpies
-559.662399
Eh
Sum of electronic and thermal Free Energies
-559.722562
Eh
IR spectrum
Selected frequency:
.... select ....
Base
40.7920
57.2606
65.1116
78.9424
96.6914
105.7803
154.0302
186.9630
209.2964
233.1575
237.0675
241.5816
245.3423
256.6478
285.3473
298.5280
313.1056
334.4603
350.4739
396.7005
428.0976
435.4154
555.9537
576.9038
737.1677
777.1033
806.6171
847.4531
869.0485
880.7287
922.1772
941.4358
966.4292
997.0515
1035.0458
1043.1759
1045.6272
1047.5567
1087.9667
1092.3219
1108.5611
1133.8973
1137.2208
1145.5371
1189.8526
1206.3363
1237.2977
1249.5498
1258.8250
1277.5855
1298.2738
1303.7556
1325.3443
1337.0452
1352.2707
1362.1321
1381.5118
1390.0883
1399.1909
1423.3725
1434.4224
1464.4565
1465.2811
1470.4948
1472.3132
1475.3027
1477.2311
1479.5816
1482.4216
1485.2698
1488.4284
1494.9151
2849.7781
2860.3502
2941.3776
2954.6874
2958.2231
2966.9089
2967.9098
2972.5039
2998.1342
3008.2166
3011.9843
3014.5060
3030.7395
3040.5295
3068.9703
3073.0490
3075.4804
3076.4892
3082.5402
3560.1716
3578.8248
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8044
1.6900
0.8639
2.0615
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-72.9845
-77.9167
-75.0164
3.5334
-0.8719
6.0714
Report data
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