GENERAL INFO
Title:
000104574
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87096
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 17 Cl 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:
-1040.01017524
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.1111
-0.5696
0.0007
2.1866
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-95.2930
-97.2527
-100.1156
-1.1053
-0.1104
-0.0067
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1040.01017868
Eh
Zero-point correction
0.264633
Eh
Thermal correction to Energy
0.280106
Eh
Thermal correction to Enthalpy
0.281051
Eh
Thermal correction to Gibbs Free Energy
0.223518
Eh
Sum of electronic and zero-point Energies
-1039.745546
Eh
Sum of electronic and thermal Energies
-1039.730072
Eh
Sum of electronic and thermal Enthalpies
-1039.729128
Eh
Sum of electronic and thermal Free Energies
-1039.786661
Eh
IR spectrum
Selected frequency:
.... select ....
Base
57.9125
82.0895
99.9739
156.0690
159.0955
218.0836
225.7712
227.3916
235.4779
246.5177
253.2041
260.7726
274.5755
299.0508
306.3102
350.2138
361.7650
387.2739
418.9934
441.7802
447.1906
491.4602
515.4354
545.5106
565.1438
589.4595
642.6515
695.7308
716.9259
751.0714
827.8817
842.3902
869.9976
885.6464
896.0006
928.1006
934.9587
937.8382
952.1796
964.2815
1000.1000
1012.2799
1059.3923
1071.9875
1111.2390
1158.0654
1178.8301
1191.6330
1198.2204
1211.7227
1218.8511
1251.4428
1269.4555
1299.9737
1314.2264
1372.2572
1377.7204
1383.4624
1392.2964
1395.4532
1423.9744
1458.7835
1460.0760
1463.8270
1465.0050
1467.4073
1477.2333
1478.2995
1481.6551
1482.3365
1489.8701
1585.6113
1615.3450
2967.4267
2969.3782
2971.5140
2973.3216
2989.2688
3048.4304
3058.9766
3062.0053
3064.9108
3068.2081
3072.3870
3074.6971
3079.1792
3084.8858
3147.4820
3153.0283
3494.9721
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.0297
0.8135
0.0108
2.1867
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-94.1128
-97.6097
-100.1175
0.8150
0.0993
-0.0347
Report data
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