GENERAL INFO
Title:
000057053
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36138
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 26 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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-563.728085325
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0046
1.5870
-0.2124
1.6011
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-60.8812
-71.9003
-69.4288
4.2052
2.1791
5.0768
JOB
|
Energies
Energy
Value
Units
SCF Done:
-563.728049354
Eh
Zero-point correction
0.359876
Eh
Thermal correction to Energy
0.376950
Eh
Thermal correction to Enthalpy
0.377894
Eh
Thermal correction to Gibbs Free Energy
0.315286
Eh
Sum of electronic and zero-point Energies
-563.368173
Eh
Sum of electronic and thermal Energies
-563.351100
Eh
Sum of electronic and thermal Enthalpies
-563.350156
Eh
Sum of electronic and thermal Free Energies
-563.412763
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-12.6095
44.7825
58.4850
63.3579
76.6799
96.8877
103.8175
105.7791
112.5914
208.2058
217.9803
220.7614
227.3380
239.2625
240.7616
273.1612
289.5055
313.1158
320.2791
323.7461
335.9932
346.1184
495.9192
505.0854
599.1596
744.0152
747.7990
751.7187
758.8874
807.4477
834.5776
858.6220
876.2923
905.3585
915.9258
928.6101
945.2053
949.4074
957.6411
991.3269
1034.7562
1037.1780
1039.9140
1053.6430
1096.7079
1102.9888
1127.9403
1136.0838
1154.6850
1165.3517
1183.6087
1217.8104
1222.6880
1249.6511
1260.0555
1268.5109
1293.3429
1296.4431
1299.6412
1306.7016
1309.9118
1315.1143
1327.7232
1349.2600
1364.8461
1369.1869
1375.6110
1406.6200
1408.8667
1409.1795
1427.3684
1459.8360
1463.8317
1466.7375
1468.9379
1473.7431
1476.1140
1477.8605
1482.9881
1484.4653
1485.0401
1486.9456
1488.2714
1490.5999
1498.7226
2960.3597
2992.2182
2992.6094
2992.7350
3002.3324
3004.7146
3007.6855
3011.7608
3023.6349
3026.6911
3033.0948
3052.3107
3054.2860
3056.2799
3058.3290
3084.9729
3086.4824
3088.6906
3100.0679
3100.3014
3103.2740
3103.6101
3104.1885
3106.6565
3126.1863
3586.7332
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1268
-1.7317
-0.2717
1.7574
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-61.0687
-71.3823
-69.6514
4.5360
-1.9693
-5.1567
Report data
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