GENERAL INFO
Title:
000115634
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89948
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 17 N 1 O 4
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:
-822.086345857
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.2245
1.6046
1.7294
3.9953
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-119.5328
-94.3324
-101.7657
7.7591
3.3761
1.9397
JOB
|
Energies
Energy
Value
Units
SCF Done:
-822.086337679
Eh
Zero-point correction
0.275945
Eh
Thermal correction to Energy
0.293824
Eh
Thermal correction to Enthalpy
0.294768
Eh
Thermal correction to Gibbs Free Energy
0.228254
Eh
Sum of electronic and zero-point Energies
-821.810392
Eh
Sum of electronic and thermal Energies
-821.792513
Eh
Sum of electronic and thermal Enthalpies
-821.791569
Eh
Sum of electronic and thermal Free Energies
-821.858083
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.6074
38.3781
39.0765
55.1864
78.1686
90.5864
114.5392
119.8503
131.1453
172.2252
199.0792
218.3054
245.2190
259.4233
291.3697
314.4074
329.7803
364.2719
377.1390
441.8994
445.8148
486.5176
496.6952
517.2585
541.0152
555.9667
600.9940
608.9299
688.4334
739.1036
757.8263
773.0220
788.3486
794.6847
819.8802
838.3519
873.2033
897.7717
906.0530
944.8548
949.3711
994.2176
996.1385
1019.2037
1029.7068
1033.3728
1070.3526
1074.1157
1079.0962
1087.0383
1094.9897
1151.7614
1167.5716
1171.8450
1184.3177
1189.9581
1246.0611
1250.6798
1260.8797
1281.1672
1298.5245
1327.3831
1344.6761
1366.4250
1378.9634
1380.6259
1388.7151
1389.3996
1438.7150
1454.4153
1459.7651
1466.6641
1472.4186
1473.7170
1487.2290
1517.1984
1593.7391
1606.0942
1625.3244
2919.6701
2959.5772
2981.3205
2991.9041
3025.3846
3038.5486
3066.4467
3082.4332
3085.9132
3103.6298
3133.9863
3145.5697
3165.7259
3192.8766
3415.4434
3516.5623
3520.7304
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.3725
-2.7375
-1.6862
3.9957
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.6359
-92.1697
-101.8470
3.7261
-2.5655
3.3350
Report data
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