GENERAL INFO

Title: R2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C9H8
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -347.732015551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0838 0.0617 0.0002 0.1041

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3727 -44.4542 -55.3085 1.9571 0.0024 0.0080

JOB |

Energies

Energy Value Units
SCF Done: -347.732015551 Eh
Zero-point correction 0.137903 Eh
Thermal correction to Energy 0.145611 Eh
Thermal correction to Enthalpy 0.146555 Eh
Thermal correction to Gibbs Free Energy 0.105225 Eh
Sum of electronic and zero-point Energies -347.594113 Eh
Sum of electronic and thermal Energies -347.586404 Eh
Sum of electronic and thermal Enthalpies -347.585460 Eh
Sum of electronic and thermal Free Energies -347.626790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0838 0.0618 0.0002 0.1041

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3726 -44.4542 -55.3085 1.9571 0.0024 0.0080

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