GENERAL INFO

Title: 000025892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 O 2
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: -919.798510413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7792 0.6837 0.6416 3.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1667 -107.7610 -131.0572 -1.4653 -2.5353 -0.0787

JOB |

Energies

Energy Value Units
SCF Done: -919.798503837 Eh
Zero-point correction 0.279589 Eh
Thermal correction to Energy 0.295809 Eh
Thermal correction to Enthalpy 0.296753 Eh
Thermal correction to Gibbs Free Energy 0.236706 Eh
Sum of electronic and zero-point Energies -919.518915 Eh
Sum of electronic and thermal Energies -919.502695 Eh
Sum of electronic and thermal Enthalpies -919.501751 Eh
Sum of electronic and thermal Free Energies -919.561798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7883 0.6567 0.6149 3.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7524 -107.7469 -131.0115 -1.1449 -2.3710 0.2185

Report data Creative Commons License
This HTML file Creative Commons License