GENERAL INFO

Title: 000013006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10358
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: -383.381441199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5393 0.0006 0.0024 5.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8001 -48.7102 -45.8994 -0.0051 -0.0051 3.5385

JOB |

Energies

Energy Value Units
SCF Done: -383.381417101 Eh
Zero-point correction 0.128395 Eh
Thermal correction to Energy 0.135838 Eh
Thermal correction to Enthalpy 0.136782 Eh
Thermal correction to Gibbs Free Energy 0.096200 Eh
Sum of electronic and zero-point Energies -383.253022 Eh
Sum of electronic and thermal Energies -383.245580 Eh
Sum of electronic and thermal Enthalpies -383.244635 Eh
Sum of electronic and thermal Free Energies -383.285218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5392 -0.0019 -0.0017 5.5392

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7051 -49.3461 -45.2640 0.0012 -0.0028 -3.2139

Report data Creative Commons License
This HTML file Creative Commons License