GENERAL INFO
Title:
/vacuum/complexes cchtame4piram
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/16685
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Besora, Maria
Formula:
C 6 H 13 Ta 1
Calculation type:
Single point Structure
Method(s):
RB3LYP - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-293.423199893
Eh
Zero-point correction
0.160226
Eh
Thermal correction to Energy
0.173513
Eh
Thermal correction to Enthalpy
0.174457
Eh
Thermal correction to Gibbs Free Energy
0.120980
Eh
Sum of electronic and zero-point Energies
-293.262974
Eh
Sum of electronic and thermal Energies
-293.249687
Eh
Sum of electronic and thermal Enthalpies
-293.248743
Eh
Sum of electronic and thermal Free Energies
-293.302220
Eh
IR spectrum
Selected frequency:
.... select ....
Base
76.4002
82.2145
82.2201
97.5400
137.0281
137.0959
188.2106
192.9409
235.2892
235.2985
254.8453
254.8482
367.8285
431.9501
432.2511
495.8196
495.8234
516.3958
579.9605
579.9626
660.0721
674.7494
692.3115
692.3121
700.8310
700.8651
701.8351
720.4273
1228.7163
1244.6935
1244.6964
1264.4673
1446.9609
1447.9879
1461.3194
1461.3239
1465.7939
1465.8028
1478.6853
1491.2066
2062.2898
2996.7187
3002.3203
3002.3319
3009.7419
3062.3108
3072.1080
3072.1312
3080.7786
3092.7820
3098.9737
3098.9931
3106.3953
3454.0818
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2642
0.0001
0.0003
1.2642
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-58.7308
-68.8884
-68.8880
0.0003
0.0004
0.0000
Report data
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