GENERAL INFO
Title:
CsF_pCF3styr_9BBN
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/33641
Program:
Gaussian 09 ES64L-G09RevD.01
Author:
Jover Modrego, Jesús
Formula:
C17H22BCsF4
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:
-1106.04789507
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
7.0659
-2.5792
8.0210
10.9962
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.8379
-174.4116
-80.1844
-7.5496
56.1503
-13.0852
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1106.04789507
Eh
Zero-point correction
0.363837
Eh
Thermal correction to Energy
0.385831
Eh
Thermal correction to Enthalpy
0.386775
Eh
Thermal correction to Gibbs Free Energy
0.308989
Eh
Sum of electronic and zero-point Energies
-1105.684058
Eh
Sum of electronic and thermal Energies
-1105.662064
Eh
Sum of electronic and thermal Enthalpies
-1105.661120
Eh
Sum of electronic and thermal Free Energies
-1105.738906
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.7039
21.7640
22.9365
36.1235
55.9811
69.2444
75.8306
96.4086
114.9115
121.2882
156.5401
170.2244
195.0542
212.8678
253.7342
260.3850
290.9607
305.2783
329.3224
344.2751
357.2810
373.9216
395.6048
403.2218
410.5108
417.7455
422.5215
437.2096
489.6784
525.6250
532.5992
570.8275
586.3544
590.1560
596.3529
612.7524
655.5748
698.0696
721.2944
726.9538
745.8192
777.9286
789.9150
809.2766
818.2767
845.7375
852.9781
855.5739
864.5157
891.5379
895.4001
927.8776
938.3928
943.8064
961.9323
974.6420
991.0675
1001.2984
1009.6209
1013.4951
1027.1807
1043.3935
1045.7030
1069.1668
1089.7855
1098.5463
1106.8020
1110.6405
1127.1814
1131.5158
1157.4007
1162.6040
1174.0976
1187.8359
1192.0475
1221.0134
1226.7775
1239.7766
1254.3589
1291.5636
1298.3128
1305.5111
1310.2034
1318.5007
1333.2381
1342.7767
1345.1714
1353.8792
1358.6466
1364.3349
1378.5132
1383.2556
1384.4734
1389.1457
1393.4954
1453.3709
1463.3904
1478.6460
1483.7196
1493.3998
1496.2746
1501.2108
1506.2659
1526.7694
1549.4282
1609.9966
1645.5029
2909.6366
2944.4747
2950.5392
2961.6774
2963.7275
2966.7356
2972.3215
2991.6442
3000.8211
3003.2194
3004.4733
3011.5011
3014.9575
3019.5514
3034.9028
3059.4461
3061.3705
3085.8159
3168.5478
3186.3777
3189.3048
3201.0189
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
7.0659
-2.5792
8.0210
10.9962
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.8379
-174.4115
-80.1842
-7.5497
56.1503
-13.0854
Report data
This HTML file