GENERAL INFO
Title:
000113411
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87624
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 19 Cl 1 O 3
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:
-1229.54178127
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.6461
0.9546
1.9735
4.2544
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.5013
-118.3457
-117.0717
-10.7082
1.7242
4.8885
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1229.54173814
Eh
Zero-point correction
0.300008
Eh
Thermal correction to Energy
0.320331
Eh
Thermal correction to Enthalpy
0.321275
Eh
Thermal correction to Gibbs Free Energy
0.247195
Eh
Sum of electronic and zero-point Energies
-1229.241730
Eh
Sum of electronic and thermal Energies
-1229.221408
Eh
Sum of electronic and thermal Enthalpies
-1229.220463
Eh
Sum of electronic and thermal Free Energies
-1229.294544
Eh
IR spectrum
Selected frequency:
.... select ....
Base
6.3095
29.5529
33.2201
41.0858
64.5874
81.7567
96.8671
105.7625
121.5873
126.9930
162.9835
191.4177
195.6857
209.1794
217.7447
228.7181
233.7551
239.0079
275.4339
311.0399
329.8927
352.9725
398.1730
408.4269
444.6230
473.3697
502.6738
546.5127
554.5228
637.9769
670.9288
709.2908
716.4455
738.7181
747.2057
795.1428
807.4043
825.3756
848.8430
877.3197
890.2615
908.8179
926.1781
930.1742
931.4030
995.0207
1029.4819
1040.3237
1047.2179
1076.1172
1082.4879
1090.1294
1101.6256
1124.1978
1124.9361
1143.6309
1148.0970
1185.9769
1211.9720
1233.8489
1270.4505
1272.8119
1273.4940
1290.3408
1321.8753
1323.0051
1346.0782
1370.7036
1377.1416
1390.1183
1390.9688
1393.1002
1402.2929
1456.4501
1461.5556
1467.9762
1471.5107
1471.8610
1474.7566
1477.8013
1479.9111
1481.0857
1490.1763
1589.1538
1600.1735
1652.6131
2970.7622
2976.9271
2986.0677
2991.0727
3002.3638
3004.3533
3014.2811
3016.6229
3045.6478
3065.1085
3071.8193
3078.4308
3080.6672
3096.6938
3103.8764
3117.0746
3155.6064
3158.1210
3175.1783
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.7782
-1.0093
-1.6747
4.2542
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.6806
-115.0363
-119.1817
10.6996
-2.8637
4.9978
Report data
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