GENERAL INFO

Title: 000027893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -384.601040703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5400 0.7801 0.0962 5.5955

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1374 -48.1520 -46.4429 -1.2906 -0.0148 0.0200

JOB |

Energies

Energy Value Units
SCF Done: -384.601051076 Eh
Zero-point correction 0.151186 Eh
Thermal correction to Energy 0.159325 Eh
Thermal correction to Enthalpy 0.160269 Eh
Thermal correction to Gibbs Free Energy 0.118318 Eh
Sum of electronic and zero-point Energies -384.449865 Eh
Sum of electronic and thermal Energies -384.441726 Eh
Sum of electronic and thermal Enthalpies -384.440782 Eh
Sum of electronic and thermal Free Energies -384.482733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5111 0.9528 0.1766 5.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9982 -48.2549 -46.4518 -1.8326 -0.3365 -0.0369

Report data Creative Commons License
This HTML file Creative Commons License