GENERAL INFO

Title: 000142833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76070
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: -384.515953547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1226 0.0010 -3.3412 3.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3179 -45.0719 -49.6345 0.0026 -4.1786 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -384.515957255 Eh
Zero-point correction 0.152953 Eh
Thermal correction to Energy 0.159527 Eh
Thermal correction to Enthalpy 0.160471 Eh
Thermal correction to Gibbs Free Energy 0.122647 Eh
Sum of electronic and zero-point Energies -384.363004 Eh
Sum of electronic and thermal Energies -384.356430 Eh
Sum of electronic and thermal Enthalpies -384.355486 Eh
Sum of electronic and thermal Free Energies -384.393310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0549 0.0000 3.3832 3.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2739 -45.0720 -49.8389 0.0001 4.3023 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License