GENERAL INFO

Title: 000066551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -652.209194240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4579 0.4575 -0.7746 1.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6954 -75.3908 -91.0329 2.7785 -6.1555 1.5677

JOB |

Energies

Energy Value Units
SCF Done: -652.209166517 Eh
Zero-point correction 0.214051 Eh
Thermal correction to Energy 0.226953 Eh
Thermal correction to Enthalpy 0.227897 Eh
Thermal correction to Gibbs Free Energy 0.173833 Eh
Sum of electronic and zero-point Energies -651.995116 Eh
Sum of electronic and thermal Energies -651.982214 Eh
Sum of electronic and thermal Enthalpies -651.981269 Eh
Sum of electronic and thermal Free Energies -652.035333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4913 -0.4280 0.7710 1.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9151 -75.0661 -91.0387 -2.1215 6.1301 1.2547

Report data Creative Commons License
This HTML file Creative Commons License