GENERAL INFO
Title:
000108756
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85773
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 19 N 1 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:
-673.939927532
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2090
-0.0364
3.0921
3.3202
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-112.2808
-85.6667
-102.1099
-1.4755
14.3391
2.2680
JOB
|
Energies
Energy
Value
Units
SCF Done:
-673.939895543
Eh
Zero-point correction
0.293382
Eh
Thermal correction to Energy
0.311176
Eh
Thermal correction to Enthalpy
0.312120
Eh
Thermal correction to Gibbs Free Energy
0.248794
Eh
Sum of electronic and zero-point Energies
-673.646514
Eh
Sum of electronic and thermal Energies
-673.628720
Eh
Sum of electronic and thermal Enthalpies
-673.627775
Eh
Sum of electronic and thermal Free Energies
-673.691101
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.7130
48.7964
64.2032
96.2030
133.8079
142.3422
166.6448
186.1243
187.4613
217.4532
245.9363
258.6056
260.8378
275.1273
306.7685
314.7915
317.0148
330.3411
332.7506
354.8899
366.9123
386.3131
406.9095
422.6167
451.0032
464.4838
545.1593
550.0275
551.4131
588.7876
650.6132
715.9052
756.9170
770.5633
834.4887
884.6659
895.7053
919.6522
923.9191
932.5789
948.2117
963.7364
984.9358
1024.9178
1030.6123
1034.4822
1038.3089
1043.7839
1068.0528
1157.2869
1196.7649
1198.8867
1202.8215
1212.7283
1252.7793
1273.4096
1296.7142
1317.9478
1369.6628
1374.3793
1378.3266
1392.5657
1400.4168
1402.1259
1411.2451
1445.7644
1452.1714
1457.1117
1473.1107
1476.9490
1479.2007
1480.0139
1484.0162
1490.2427
1494.3317
1502.1350
1506.1642
1595.3635
1608.8812
2192.6112
2950.2923
2966.0058
2970.6119
2975.1807
2979.4633
3002.3466
3014.8371
3040.1844
3061.7021
3064.5588
3064.8364
3068.2677
3073.6635
3081.8929
3106.5131
3109.9784
3111.4060
3160.2739
3576.9871
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.1101
0.0664
-3.1286
3.3204
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.6970
-85.6849
-103.1608
0.4817
-15.1414
1.9194
Report data
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