GENERAL INFO
Title:
000107609
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/84879
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 15 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:
-631.609204284
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.6883
-2.5809
1.4462
6.4117
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-96.8785
-78.5191
-74.7169
8.9480
-5.5214
4.9539
JOB
|
Energies
Energy
Value
Units
SCF Done:
-631.609203849
Eh
Zero-point correction
0.233428
Eh
Thermal correction to Energy
0.247685
Eh
Thermal correction to Enthalpy
0.248630
Eh
Thermal correction to Gibbs Free Energy
0.188684
Eh
Sum of electronic and zero-point Energies
-631.375776
Eh
Sum of electronic and thermal Energies
-631.361518
Eh
Sum of electronic and thermal Enthalpies
-631.360574
Eh
Sum of electronic and thermal Free Energies
-631.420520
Eh
IR spectrum
Selected frequency:
.... select ....
Base
6.5504
35.3424
49.6343
61.2005
87.1090
110.7971
114.9164
158.0823
202.2113
230.3103
234.1735
281.6534
310.6189
404.2991
432.8215
467.1956
495.1054
583.1834
633.9237
635.2528
686.0941
741.5796
774.2906
797.7755
799.6326
843.4408
872.6552
903.7043
912.9650
934.2788
946.8818
1006.4956
1039.0875
1042.5149
1080.9627
1107.1988
1122.4884
1124.7918
1147.2952
1152.0727
1174.3283
1212.9699
1230.5124
1262.9359
1273.7274
1274.2355
1275.4799
1291.2484
1322.4448
1339.5351
1348.0999
1373.2527
1384.6991
1393.0385
1451.0594
1469.4276
1472.7895
1478.3130
1479.9640
1480.7109
1490.5858
1642.8588
1675.2160
2970.9941
2977.5995
2991.8734
3003.4330
3014.4693
3020.7714
3023.7060
3038.2492
3045.8930
3071.7105
3078.8828
3080.1375
3094.7557
3108.9292
3573.5283
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.6631
2.6138
1.4856
6.4117
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.1717
-78.7561
-74.7834
9.4697
5.8731
-5.0840
Report data
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