GENERAL INFO

Title: 000282219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O2
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: -536.826365740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3958 3.6546 -0.0005 4.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5793 -73.5123 -71.2192 -12.5173 0.0024 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -536.826366237 Eh
Zero-point correction 0.173060 Eh
Thermal correction to Energy 0.183799 Eh
Thermal correction to Enthalpy 0.184743 Eh
Thermal correction to Gibbs Free Energy 0.136715 Eh
Sum of electronic and zero-point Energies -536.653307 Eh
Sum of electronic and thermal Energies -536.642567 Eh
Sum of electronic and thermal Enthalpies -536.641623 Eh
Sum of electronic and thermal Free Energies -536.689651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1933 3.8326 0.0005 4.9886

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4457 -74.5438 -71.2199 11.5746 0.0018 -0.0007

Report data Creative Commons License
This HTML file Creative Commons License