GENERAL INFO

Title: orig_epoxide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C8H12O2
Calculation type: Geometry optimization Minimum
Method(s): RB97D3 - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Butanone
Eps= 18.246000
Eps(inf)= 1.901089

JOB |

Energies

Energy Value Units
SCF Done: -462.300782036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4512 1.2936 -2.5796 2.9208

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2067 -56.6375 -59.9355 -1.3147 -3.0607 3.0295

JOB |

Energies

Energy Value Units
SCF Done: -462.300782036 Eh
Zero-point correction 0.185303 Eh
Thermal correction to Energy 0.194507 Eh
Thermal correction to Enthalpy 0.195451 Eh
Thermal correction to Gibbs Free Energy 0.151716 Eh
Sum of electronic and zero-point Energies -462.115479 Eh
Sum of electronic and thermal Energies -462.106275 Eh
Sum of electronic and thermal Enthalpies -462.105331 Eh
Sum of electronic and thermal Free Energies -462.149066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4512 1.2936 -2.5796 2.9208

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2067 -56.6375 -59.9355 -1.3148 -3.0607 3.0295

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