GENERAL INFO
Title:
000118896
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89384
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 19 N 1 O 2
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:
-672.976718558
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5479
-1.9863
-0.1274
2.5215
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-77.9330
-80.0639
-95.1525
-9.3844
-0.7971
0.3249
JOB
|
Energies
Energy
Value
Units
SCF Done:
-672.976722004
Eh
Zero-point correction
0.289110
Eh
Thermal correction to Energy
0.306233
Eh
Thermal correction to Enthalpy
0.307177
Eh
Thermal correction to Gibbs Free Energy
0.243596
Eh
Sum of electronic and zero-point Energies
-672.687612
Eh
Sum of electronic and thermal Energies
-672.670489
Eh
Sum of electronic and thermal Enthalpies
-672.669545
Eh
Sum of electronic and thermal Free Energies
-672.733126
Eh
IR spectrum
Selected frequency:
.... select ....
Base
38.9460
43.3841
66.2401
85.4014
86.3814
101.7497
102.8989
113.2117
161.4856
183.1759
228.5379
239.4916
240.9916
254.6163
265.8380
288.6930
329.2929
368.5142
369.1755
425.4772
436.1049
456.6715
514.9488
591.3813
610.3522
615.1387
698.9105
707.5860
767.3776
775.5779
803.7209
819.3253
829.7512
838.5113
873.9677
895.1967
907.0542
921.5359
989.6955
1040.3469
1044.1946
1073.7834
1102.1364
1116.4767
1118.1884
1137.1001
1140.4916
1147.4402
1163.9855
1183.4405
1192.2244
1258.9956
1262.3056
1262.7817
1271.1442
1311.2806
1352.0080
1365.3173
1371.7247
1393.0651
1394.3200
1397.9745
1408.2902
1436.7894
1459.5690
1460.5775
1461.6579
1474.4100
1478.5137
1480.3884
1483.6110
1491.9091
1494.3639
1504.1858
1528.7508
1611.0851
1618.2442
2917.9404
2943.4766
2950.5570
2950.6073
2984.0953
2994.3988
2994.9185
2998.3084
3005.4317
3077.8613
3091.7783
3091.9628
3092.2622
3101.1370
3103.5536
3150.8973
3171.9837
3177.2344
3566.7898
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.4980
2.0283
-0.0029
2.5215
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-77.5351
-80.9117
-95.1346
9.5327
-0.0681
-0.0527
Report data
This HTML file