GENERAL INFO

Title: 000141839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -537.788487305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6872 -0.6480 -0.1797 4.7352

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9686 -61.9156 -79.9222 0.8330 0.4212 0.2656

JOB |

Energies

Energy Value Units
SCF Done: -537.788515929 Eh
Zero-point correction 0.181441 Eh
Thermal correction to Energy 0.192075 Eh
Thermal correction to Enthalpy 0.193019 Eh
Thermal correction to Gibbs Free Energy 0.145298 Eh
Sum of electronic and zero-point Energies -537.607075 Eh
Sum of electronic and thermal Energies -537.596441 Eh
Sum of electronic and thermal Enthalpies -537.595497 Eh
Sum of electronic and thermal Free Energies -537.643218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7307 0.1970 0.0065 4.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8835 -61.9910 -79.9037 1.2775 -0.0274 -0.0065

Report data Creative Commons License
This HTML file Creative Commons License