GENERAL INFO

Title: 000007410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 O 1
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: -384.365438065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3060 2.6541 0.0001 3.5159

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2611 -49.2572 -55.6986 7.4248 -0.0002 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -384.365449130 Eh
Zero-point correction 0.135332 Eh
Thermal correction to Energy 0.143272 Eh
Thermal correction to Enthalpy 0.144217 Eh
Thermal correction to Gibbs Free Energy 0.102524 Eh
Sum of electronic and zero-point Energies -384.230117 Eh
Sum of electronic and thermal Energies -384.222177 Eh
Sum of electronic and thermal Enthalpies -384.221233 Eh
Sum of electronic and thermal Free Energies -384.262925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2196 2.7267 0.0001 3.5159

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4694 -49.9002 -55.6986 7.3483 -0.0001 0.0009

Report data Creative Commons License
This HTML file Creative Commons License