GENERAL INFO
Title:
/pMe_Bpin/PhI pMePh-Ph
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/42990
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Jover Modrego, Jesús
Formula:
C13H12
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
Atomic radii
SMD-Coulomb.
Solvent
n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330
JOB
|
Energies
Energy
Value
Units
SCF Done:
-502.644034122
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3316
0.5313
-0.0334
0.6271
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-67.7786
-59.0873
-77.4080
-4.8360
-4.2935
-2.6451
JOB
|
Energies
Energy
Value
Units
SCF Done:
-502.644034121
Eh
Zero-point correction
0.209681
Eh
Thermal correction to Energy
0.220421
Eh
Thermal correction to Enthalpy
0.221365
Eh
Thermal correction to Gibbs Free Energy
0.171862
Eh
Sum of electronic and zero-point Energies
-502.434353
Eh
Sum of electronic and thermal Energies
-502.423613
Eh
Sum of electronic and thermal Enthalpies
-502.422669
Eh
Sum of electronic and thermal Free Energies
-502.472173
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.1981
70.9858
74.4697
116.2508
197.8070
294.9237
298.4251
356.3651
415.8812
418.4174
426.0706
510.0120
560.8639
568.3674
630.6494
655.7153
715.3696
716.9849
731.2456
776.6654
821.7645
845.4520
862.3531
865.2777
935.2333
976.2852
978.0994
981.8209
1004.3645
1012.9176
1020.6229
1025.9916
1048.3920
1071.2358
1073.3048
1116.1551
1159.9516
1190.4395
1216.8687
1230.8777
1247.8548
1315.2477
1317.3122
1343.0323
1357.1397
1373.7664
1435.8324
1446.7596
1487.9815
1501.9948
1504.7672
1537.3564
1568.9753
1613.0210
1634.9185
1657.5154
1668.2851
3037.6008
3095.4674
3123.3557
3181.4702
3181.9365
3186.0509
3191.4798
3199.9892
3201.9208
3205.9429
3207.2844
3215.0738
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3316
0.5313
-0.0334
0.6271
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-67.7786
-59.0872
-77.4080
-4.8361
-4.2935
-2.6451
Report data
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