GENERAL INFO
Title:
000109756
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85008
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 7 H 17 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:
-556.592554920
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2459
1.9048
1.2477
2.2903
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-81.1239
-62.9866
-68.8103
12.1221
-5.7670
-3.5105
JOB
|
Energies
Energy
Value
Units
SCF Done:
-556.592566868
Eh
Zero-point correction
0.241491
Eh
Thermal correction to Energy
0.256287
Eh
Thermal correction to Enthalpy
0.257231
Eh
Thermal correction to Gibbs Free Energy
0.197569
Eh
Sum of electronic and zero-point Energies
-556.351076
Eh
Sum of electronic and thermal Energies
-556.336280
Eh
Sum of electronic and thermal Enthalpies
-556.335336
Eh
Sum of electronic and thermal Free Energies
-556.394998
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.6411
33.0840
61.9960
66.0543
88.6393
99.5587
110.6060
134.8410
180.5443
201.3175
239.0677
250.6305
260.5188
312.4789
330.8677
346.9795
412.9980
434.0137
473.5304
528.9664
800.8381
816.8830
821.7863
837.9352
928.3408
968.4733
974.3294
997.5185
1035.9587
1051.0085
1054.6762
1062.0799
1070.1652
1080.7644
1102.4556
1121.1637
1146.3178
1160.5381
1176.0776
1208.5968
1244.3688
1252.0966
1264.4082
1284.7779
1293.5542
1298.7335
1323.8661
1347.4468
1352.1630
1377.6625
1407.9668
1410.3530
1435.2578
1467.2771
1470.8240
1472.3222
1475.3849
1480.4875
1484.5583
1487.4735
1491.0515
2866.6992
2900.7104
2902.7140
2910.1367
2930.1373
2944.1553
2973.4590
2986.7374
2992.8028
3004.4039
3025.0482
3050.8280
3056.8775
3080.9205
3105.1035
3562.4775
3577.8975
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2800
1.6518
-1.5615
2.2902
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-81.2401
-61.7163
-69.8445
-12.7530
-3.7149
2.0966
Report data
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