GENERAL INFO

Title: fl_rad_MeButa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93222
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C20H15
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent MethylButanoate
Eps= 5.560700
Eps(inf)= 1.925989

JOB |

Energies

Energy Value Units
SCF Done: -771.202538664 Eh

Spin

S^2

S**2 before annihilation = 0.7730

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0275 0.0404 1.4745 1.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2278 -102.9923 -93.8254 -2.3733 0.1359 0.2250

JOB |

Energies

Energy Value Units
SCF Done: -771.202538664 Eh
Zero-point correction 0.285060 Eh
Thermal correction to Energy 0.300307 Eh
Thermal correction to Enthalpy 0.301251 Eh
Thermal correction to Gibbs Free Energy 0.241474 Eh
Sum of electronic and zero-point Energies -770.917478 Eh
Sum of electronic and thermal Energies -770.902232 Eh
Sum of electronic and thermal Enthalpies -770.901288 Eh
Sum of electronic and thermal Free Energies -770.961064 Eh

Spin

S^2

S**2 before annihilation = 0.7730

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0275 0.0404 1.4745 1.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2278 -102.9922 -93.8254 -2.3733 0.1359 0.2250

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