GENERAL INFO
Title:
000107127
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86176
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 7 H 14 Cl 3 N 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:
-1709.35863425
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1796
0.2165
0.4724
0.5498
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.8879
-105.7560
-86.6312
-0.7094
-4.7413
-1.6933
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1709.35864820
Eh
Zero-point correction
0.203597
Eh
Thermal correction to Energy
0.217896
Eh
Thermal correction to Enthalpy
0.218840
Eh
Thermal correction to Gibbs Free Energy
0.158660
Eh
Sum of electronic and zero-point Energies
-1709.155052
Eh
Sum of electronic and thermal Energies
-1709.140753
Eh
Sum of electronic and thermal Enthalpies
-1709.139808
Eh
Sum of electronic and thermal Free Energies
-1709.199988
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.8928
31.8646
41.6112
51.2689
82.9909
96.5391
139.5506
182.3188
195.3872
201.1761
232.5412
267.0094
290.6718
333.3842
353.8978
424.7941
461.2543
467.0763
627.8825
666.7114
668.7919
773.8566
780.5539
829.9392
873.3740
918.1573
998.0543
999.2520
1009.4794
1048.9499
1062.0452
1082.3858
1096.3709
1131.4220
1142.8043
1186.2016
1228.6745
1233.1391
1246.2076
1254.8835
1277.2326
1302.4613
1310.9686
1339.6963
1362.1319
1365.7480
1373.9629
1388.4312
1450.8900
1453.0273
1463.3358
1468.1837
1472.8665
1476.8335
1477.3095
2941.7067
2950.4438
2956.0245
2988.8684
3042.7943
3050.0470
3053.6596
3057.6837
3058.5234
3065.1675
3086.2677
3106.1648
3142.9596
3145.7906
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0881
-0.2811
0.4641
0.5497
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.9867
-105.5220
-85.7672
-1.0007
2.3544
-0.8333
Report data
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