GENERAL INFO

Title: G_acc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216140
Program: Gaussian 16 ES64L-G16RevC.01
Author: Laconsay, Croix
Formula: C10H10O
Calculation type: Geometry optimization Minimum
Method(s): RPW6B95
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

JOB |

Energies

Energy Value Units
SCF Done: -462.499024791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7671 1.8667 -0.0073 5.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8515 -58.5292 -67.5734 -7.1140 -0.2292 0.1736

JOB |

Energies

Energy Value Units
SCF Done: -462.499024791 Eh
Zero-point correction 0.173312 Eh
Thermal correction to Energy 0.183234 Eh
Thermal correction to Enthalpy 0.184179 Eh
Thermal correction to Gibbs Free Energy 0.136152 Eh
Sum of electronic and zero-point Energies -462.325713 Eh
Sum of electronic and thermal Energies -462.315790 Eh
Sum of electronic and thermal Enthalpies -462.314846 Eh
Sum of electronic and thermal Free Energies -462.362873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7671 1.8667 -0.0073 5.1196

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8515 -58.5292 -67.5734 -7.1140 -0.2292 0.1736

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