GENERAL INFO

Title: 000145324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -612.892036919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.2539 -0.0001 2.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5492 -76.1914 -74.0622 0.0010 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -612.892036919 Eh
Zero-point correction 0.190109 Eh
Thermal correction to Energy 0.198339 Eh
Thermal correction to Enthalpy 0.199283 Eh
Thermal correction to Gibbs Free Energy 0.156630 Eh
Sum of electronic and zero-point Energies -612.701928 Eh
Sum of electronic and thermal Energies -612.693698 Eh
Sum of electronic and thermal Enthalpies -612.692754 Eh
Sum of electronic and thermal Free Energies -612.735407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.2539 0.0001 2.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5492 -76.2736 -74.0622 -0.0001 0.0001 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License