GENERAL INFO

Title: 000081019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -766.384796012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5453 0.0000 -0.0002 1.5453

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5821 -115.0047 -106.7894 0.0006 0.0040 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -766.384796012 Eh
Zero-point correction 0.231027 Eh
Thermal correction to Energy 0.245778 Eh
Thermal correction to Enthalpy 0.246722 Eh
Thermal correction to Gibbs Free Energy 0.189578 Eh
Sum of electronic and zero-point Energies -766.153769 Eh
Sum of electronic and thermal Energies -766.139018 Eh
Sum of electronic and thermal Enthalpies -766.138074 Eh
Sum of electronic and thermal Free Energies -766.195218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5453 0.0000 -0.0003 1.5453

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8937 -115.0047 -106.7894 0.0000 -0.0026 -0.0006

Report data Creative Commons License
This HTML file Creative Commons License