GENERAL INFO
Title:
000117243
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89663
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 19 N 1 O 3
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:
-633.981679494
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3720
-0.4753
0.5976
0.8493
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-68.4010
-90.0544
-83.9177
-0.5977
9.4859
-10.5168
JOB
|
Energies
Energy
Value
Units
SCF Done:
-633.981505425
Eh
Zero-point correction
0.276128
Eh
Thermal correction to Energy
0.292190
Eh
Thermal correction to Enthalpy
0.293134
Eh
Thermal correction to Gibbs Free Energy
0.232972
Eh
Sum of electronic and zero-point Energies
-633.705377
Eh
Sum of electronic and thermal Energies
-633.689315
Eh
Sum of electronic and thermal Enthalpies
-633.688371
Eh
Sum of electronic and thermal Free Energies
-633.748533
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.6776
46.5235
54.4016
109.1686
112.7301
136.4623
156.4776
189.7648
213.3476
221.5547
227.8630
243.8590
266.7526
271.0419
308.4323
350.3770
352.5664
383.6737
416.3968
454.1763
474.8546
507.2315
524.4495
534.5624
585.4617
608.3561
699.5406
725.8622
802.9359
828.1162
851.5118
871.7929
911.4733
916.1657
943.2227
956.3282
979.1993
988.7302
995.5037
1007.6805
1047.1680
1061.9986
1096.5865
1157.4220
1159.7300
1177.6491
1205.8074
1228.6126
1265.5055
1289.5205
1294.8862
1318.8868
1328.3028
1336.9828
1364.8610
1373.5519
1379.7240
1391.1218
1395.9064
1409.6949
1455.8265
1462.0376
1463.8127
1468.6735
1474.8460
1483.4417
1485.3401
1490.1602
1497.1582
1594.4072
1692.6141
2922.5072
2940.0871
2963.6569
2969.4584
2975.2584
2976.3956
2998.2318
3024.1400
3051.7294
3058.9336
3063.3486
3064.6661
3068.4797
3079.0062
3086.4009
3098.5969
3487.5562
3556.4477
3711.7969
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4581
-0.4313
-0.5704
0.8493
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-68.0467
-89.1734
-85.1010
-2.1113
10.6558
9.1448
Report data
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