GENERAL INFO
Title:
000108988
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85633
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 19 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:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-521.718028098
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1640
3.1086
-0.8026
3.2147
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-70.5288
-77.7509
-74.8890
11.8196
0.4456
0.3173
JOB
|
Energies
Energy
Value
Units
SCF Done:
-521.718062622
Eh
Zero-point correction
0.274710
Eh
Thermal correction to Energy
0.288283
Eh
Thermal correction to Enthalpy
0.289228
Eh
Thermal correction to Gibbs Free Energy
0.232813
Eh
Sum of electronic and zero-point Energies
-521.443353
Eh
Sum of electronic and thermal Energies
-521.429779
Eh
Sum of electronic and thermal Enthalpies
-521.428835
Eh
Sum of electronic and thermal Free Energies
-521.485249
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.4598
40.9464
60.3472
75.0699
91.6332
121.0811
157.3380
215.3315
222.4853
237.8925
297.7587
358.5812
385.1406
416.9962
447.8128
458.0873
478.4424
563.0165
586.3182
731.2546
748.4042
802.6104
812.0400
828.7150
856.4302
859.4506
906.4450
948.2068
957.3182
959.5329
994.5641
1043.4839
1055.1553
1066.4609
1082.7577
1101.7582
1115.7045
1123.8541
1151.8855
1156.2944
1163.8729
1173.6620
1221.9564
1257.1754
1264.6854
1270.8872
1271.7301
1284.1513
1298.0940
1329.6818
1338.5369
1342.0861
1348.8078
1352.2283
1367.8267
1371.1940
1394.0167
1429.8570
1443.7583
1451.1199
1457.0838
1458.4166
1460.4922
1466.6226
1470.1303
1475.5229
1485.3096
1636.8430
2803.7909
2807.8224
2826.0242
2944.5668
2965.3120
2979.4695
2984.4350
2986.1879
2991.0010
3002.7271
3008.0082
3016.6227
3032.2066
3045.0988
3049.4339
3054.9152
3065.2068
3073.6439
3119.4607
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1048
-3.0752
0.9309
3.2147
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-70.1987
-78.0055
-75.0676
-11.7021
-0.0448
0.8727
Report data
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