GENERAL INFO

Title: PhCH2CH2Ph
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C14H14
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - 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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -541.925064860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0186 -0.0003 0.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8875 -71.8038 -88.7878 0.0221 0.8553 0.2227

JOB |

Energies

Energy Value Units
SCF Done: -541.925064860 Eh
Zero-point correction 0.232410 Eh
Thermal correction to Energy 0.244378 Eh
Thermal correction to Enthalpy 0.245322 Eh
Thermal correction to Gibbs Free Energy 0.191941 Eh
Sum of electronic and zero-point Energies -541.692655 Eh
Sum of electronic and thermal Energies -541.680687 Eh
Sum of electronic and thermal Enthalpies -541.679743 Eh
Sum of electronic and thermal Free Energies -541.733124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0186 -0.0003 0.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8875 -71.8038 -88.7878 0.0221 0.8553 0.2227

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