GENERAL INFO

Title: 000005269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -651.008002146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2848 -2.0315 0.8556 4.8186

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2970 -74.4034 -89.3152 6.8507 -2.8354 0.7089

JOB |

Energies

Energy Value Units
SCF Done: -651.007997301 Eh
Zero-point correction 0.193333 Eh
Thermal correction to Energy 0.204484 Eh
Thermal correction to Enthalpy 0.205428 Eh
Thermal correction to Gibbs Free Energy 0.156205 Eh
Sum of electronic and zero-point Energies -650.814664 Eh
Sum of electronic and thermal Energies -650.803513 Eh
Sum of electronic and thermal Enthalpies -650.802569 Eh
Sum of electronic and thermal Free Energies -650.851792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2638 -2.0720 0.8631 4.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5520 -74.6528 -89.3395 7.0711 -2.8086 0.8498

Report data Creative Commons License
This HTML file Creative Commons License