GENERAL INFO

Title: obn_an_MeButa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93199
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C8H9O
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: -1 1

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: -385.559818597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5053 12.1161 -1.0106 12.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5682 -95.0945 -58.9832 -11.5113 1.3970 2.6761

JOB |

Energies

Energy Value Units
SCF Done: -385.559818597 Eh
Zero-point correction 0.145743 Eh
Thermal correction to Energy 0.154131 Eh
Thermal correction to Enthalpy 0.155075 Eh
Thermal correction to Gibbs Free Energy 0.111863 Eh
Sum of electronic and zero-point Energies -385.414076 Eh
Sum of electronic and thermal Energies -385.405687 Eh
Sum of electronic and thermal Enthalpies -385.404743 Eh
Sum of electronic and thermal Free Energies -385.447955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5053 12.1161 -1.0106 12.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5682 -95.0945 -58.9832 -11.5113 1.3970 2.6761

Report data Creative Commons License
This HTML file Creative Commons License