GENERAL INFO
Title:
F_9BBN
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/33600
Program:
Gaussian 09 ES64L-G09RevD.01
Author:
Jover Modrego, Jesús
Formula:
C8H14BF
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222
JOB
|
Energies
Energy
Value
Units
SCF Done:
-438.229385723
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1648
1.7933
-0.0427
1.8013
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-60.9412
-62.4857
-61.6933
-0.2488
-0.6676
0.1661
JOB
|
Energies
Energy
Value
Units
SCF Done:
-438.229385723
Eh
Zero-point correction
0.213049
Eh
Thermal correction to Energy
0.221939
Eh
Thermal correction to Enthalpy
0.222883
Eh
Thermal correction to Gibbs Free Energy
0.179232
Eh
Sum of electronic and zero-point Energies
-438.016337
Eh
Sum of electronic and thermal Energies
-438.007446
Eh
Sum of electronic and thermal Enthalpies
-438.006502
Eh
Sum of electronic and thermal Free Energies
-438.050153
Eh
IR spectrum
Selected frequency:
.... select ....
Base
60.1152
101.7188
220.9386
263.0211
292.4035
307.0020
367.6324
369.7414
418.3859
484.4348
582.0674
634.8886
698.8502
741.1387
777.4665
778.1899
819.2765
856.3620
897.3260
913.9598
918.8497
922.8217
1003.9075
1012.2290
1063.9590
1070.9229
1092.9388
1108.7265
1126.4148
1159.5949
1160.1260
1171.3408
1173.7524
1259.4310
1279.2875
1290.5598
1292.8263
1326.3938
1346.4353
1357.5040
1364.5958
1383.7975
1388.4159
1391.1287
1393.9374
1420.4197
1484.3381
1485.1469
1494.1904
1499.9097
1501.4212
1526.5712
2998.1904
2998.9246
3000.6819
3001.8533
3028.5683
3029.6022
3032.4340
3032.5508
3033.0786
3035.8180
3036.5224
3041.9175
3082.8979
3107.7391
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1648
1.7933
-0.0427
1.8013
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-60.9412
-62.4857
-61.6933
-0.2488
-0.6676
0.1661
Report data
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