GENERAL INFO

Title: 000128936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -383.389763112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5959 0.4404 -1.0690 1.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0341 -45.8494 -51.5953 2.5190 -2.6375 2.3472

JOB |

Energies

Energy Value Units
SCF Done: -383.389754195 Eh
Zero-point correction 0.128278 Eh
Thermal correction to Energy 0.135839 Eh
Thermal correction to Enthalpy 0.136783 Eh
Thermal correction to Gibbs Free Energy 0.095203 Eh
Sum of electronic and zero-point Energies -383.261476 Eh
Sum of electronic and thermal Energies -383.253915 Eh
Sum of electronic and thermal Enthalpies -383.252971 Eh
Sum of electronic and thermal Free Energies -383.294551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5366 1.0129 0.6141 1.3004

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6232 -50.0723 -47.4663 -2.9215 -0.3793 -3.4931

Report data Creative Commons License
This HTML file Creative Commons License