GENERAL INFO

Title: 000080043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50884
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: -384.541291185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7971 0.0000 -1.7327 2.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5191 -53.4999 -46.4356 0.0000 0.4953 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -384.541291569 Eh
Zero-point correction 0.150702 Eh
Thermal correction to Energy 0.158530 Eh
Thermal correction to Enthalpy 0.159475 Eh
Thermal correction to Gibbs Free Energy 0.118357 Eh
Sum of electronic and zero-point Energies -384.390589 Eh
Sum of electronic and thermal Energies -384.382761 Eh
Sum of electronic and thermal Enthalpies -384.381817 Eh
Sum of electronic and thermal Free Energies -384.422934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7923 0.0001 1.7376 2.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6965 -53.4999 -46.5053 -0.0001 -0.3923 0.0009

Report data Creative Commons License
This HTML file Creative Commons License