GENERAL INFO
Title:
atfms_9BBN_am
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/33648
Program:
Gaussian 09 ES64L-G09RevD.01
Author:
Jover Modrego, Jesús
Formula:
C12H20BF3S
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:
-1192.26077870
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.3398
-1.7386
-0.6712
3.8246
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-120.2691
-115.8997
-112.5520
-5.3184
-1.4249
-1.9748
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1192.26077870
Eh
Zero-point correction
0.310233
Eh
Thermal correction to Energy
0.327760
Eh
Thermal correction to Enthalpy
0.328705
Eh
Thermal correction to Gibbs Free Energy
0.261807
Eh
Sum of electronic and zero-point Energies
-1191.950546
Eh
Sum of electronic and thermal Energies
-1191.933018
Eh
Sum of electronic and thermal Enthalpies
-1191.932074
Eh
Sum of electronic and thermal Free Energies
-1191.998972
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.1897
25.4481
36.9623
45.6834
77.4462
92.6395
97.6178
116.8267
148.1488
169.8194
224.5365
235.4661
301.8116
310.3296
311.8533
327.0747
354.1500
375.5030
396.0255
459.3541
475.0628
496.0115
518.0543
535.9177
550.0742
588.1215
633.2931
724.2038
744.0525
744.6062
751.6419
772.6909
784.4773
806.4744
823.7235
855.9815
893.1000
906.4770
918.4537
925.5668
991.3961
1003.2908
1013.8678
1018.9714
1037.6216
1064.1088
1071.5697
1073.8819
1077.1931
1084.1618
1097.2324
1103.9402
1124.8646
1127.9457
1141.4011
1160.9850
1175.4243
1176.0325
1239.2152
1260.1754
1268.1018
1279.1832
1286.3900
1294.3441
1314.7619
1332.6162
1340.4973
1345.0039
1358.3829
1361.5018
1381.6698
1386.4684
1388.0023
1389.1542
1396.5077
1408.2994
1435.6238
1483.7558
1485.4904
1485.8500
1494.1542
1500.5820
1501.0383
1502.0219
1530.1159
2972.5984
2986.4011
2991.2564
2992.7346
2994.9286
2995.4693
3009.4053
3021.0223
3021.5877
3024.1368
3024.7911
3025.0970
3031.9620
3032.8297
3036.1245
3066.3857
3066.6897
3082.0540
3107.0974
3126.2541
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.3398
-1.7386
-0.6712
3.8246
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-120.2691
-115.8998
-112.5520
-5.3184
-1.4249
-1.9748
Report data
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