GENERAL INFO
Title:
000107106
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86190
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:
-559.967484134
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8084
1.9355
-1.7352
2.7223
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-75.2459
-72.1145
-80.2809
-7.4178
10.7000
3.0394
JOB
|
Energies
Energy
Value
Units
SCF Done:
-559.967391063
Eh
Zero-point correction
0.292166
Eh
Thermal correction to Energy
0.307718
Eh
Thermal correction to Enthalpy
0.308662
Eh
Thermal correction to Gibbs Free Energy
0.248432
Eh
Sum of electronic and zero-point Energies
-559.675226
Eh
Sum of electronic and thermal Energies
-559.659673
Eh
Sum of electronic and thermal Enthalpies
-559.658729
Eh
Sum of electronic and thermal Free Energies
-559.718959
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-5.7695
28.9763
48.4853
61.1001
82.0688
89.1170
101.3872
127.4717
170.2858
195.6188
202.4707
223.7680
241.1960
265.9643
277.3029
298.9385
332.5679
372.4672
408.1538
439.7617
473.0919
501.5506
515.6752
736.7954
788.5356
795.3394
797.9733
822.1170
874.3731
914.1005
916.5988
987.0054
988.2403
1016.2868
1055.4184
1061.7802
1073.3787
1075.7869
1082.2771
1084.2744
1095.0313
1120.3114
1122.7238
1158.5818
1206.9208
1211.0963
1229.9148
1276.4814
1282.5958
1287.4593
1289.3332
1310.2181
1336.9793
1344.1010
1361.2238
1367.3843
1375.3738
1385.1320
1386.2313
1386.6835
1392.2209
1449.1601
1460.7351
1461.7710
1466.0868
1469.4529
1471.5922
1477.8091
1481.3058
1485.7125
1487.7055
1491.3531
2853.8921
2862.8987
2885.1616
2919.3510
2924.9851
2952.5228
2980.9471
2982.9261
2984.4999
2992.2615
3018.9186
3032.3237
3057.3940
3073.8643
3075.7480
3077.9807
3085.5030
3090.0895
3090.6957
3091.3145
3556.1713
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6915
-0.0897
2.6320
2.7229
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-74.1680
-73.3215
-80.3289
-2.3532
-12.6123
-4.0316
Report data
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