GENERAL INFO

Title: 000296845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -460.683246260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9045 1.1559 -0.6453 1.6033

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8013 -59.8441 -59.5599 -2.9775 0.7741 3.4179

JOB |

Energies

Energy Value Units
SCF Done: -460.683268326 Eh
Zero-point correction 0.164240 Eh
Thermal correction to Energy 0.172182 Eh
Thermal correction to Enthalpy 0.173127 Eh
Thermal correction to Gibbs Free Energy 0.130765 Eh
Sum of electronic and zero-point Energies -460.519028 Eh
Sum of electronic and thermal Energies -460.511086 Eh
Sum of electronic and thermal Enthalpies -460.510142 Eh
Sum of electronic and thermal Free Energies -460.552503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8577 -1.3540 0.0342 1.6031

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4992 -62.9569 -56.7351 -2.6608 0.8241 -1.4419

Report data Creative Commons License
This HTML file Creative Commons License