GENERAL INFO
Title:
000054334
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34837
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 16 N 2 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:
-574.602174837
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.4960
0.5198
-1.6183
3.8873
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-61.7778
-73.1601
-81.1469
2.2283
-2.1739
-1.6615
JOB
|
Energies
Energy
Value
Units
SCF Done:
-574.602161180
Eh
Zero-point correction
0.244947
Eh
Thermal correction to Energy
0.259303
Eh
Thermal correction to Enthalpy
0.260247
Eh
Thermal correction to Gibbs Free Energy
0.203094
Eh
Sum of electronic and zero-point Energies
-574.357215
Eh
Sum of electronic and thermal Energies
-574.342858
Eh
Sum of electronic and thermal Enthalpies
-574.341914
Eh
Sum of electronic and thermal Free Energies
-574.399067
Eh
IR spectrum
Selected frequency:
.... select ....
Base
32.1810
37.1025
49.0779
72.8319
157.4861
188.4575
202.3609
219.0570
235.5371
275.0597
301.6316
327.3719
335.4427
367.1961
369.9533
392.9332
403.1798
411.4344
437.8460
502.9890
540.9202
569.3283
637.1548
732.8612
777.9668
814.9431
818.5317
826.3343
845.7497
862.7353
937.2210
958.5093
997.8504
1002.4164
1010.8630
1023.3773
1038.1514
1051.0703
1090.8263
1124.5139
1132.2570
1157.4625
1181.0180
1204.5626
1241.0081
1262.3856
1270.5216
1310.8195
1313.7502
1322.1597
1329.3999
1370.0640
1389.6614
1419.1473
1431.7448
1435.0536
1458.5581
1460.5839
1471.0579
1475.7196
1484.9808
1517.2115
1581.9349
1630.8080
1642.6276
2829.6144
2842.8336
2877.0708
2949.6107
3013.4244
3015.3018
3042.6220
3071.9188
3078.7329
3104.8576
3114.4424
3130.1457
3146.1425
3550.9846
3568.0048
3708.4672
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.4546
1.5317
-0.9105
3.8871
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-60.7366
-75.1909
-79.2003
2.5686
0.3575
3.8848
Report data
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