GENERAL INFO

Title: 000018458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13510
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: -384.594763872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5036 -0.8089 -0.1078 2.6332

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5739 -46.2635 -48.9444 -5.7505 1.1162 -0.9473

JOB |

Energies

Energy Value Units
SCF Done: -384.594756296 Eh
Zero-point correction 0.148153 Eh
Thermal correction to Energy 0.157883 Eh
Thermal correction to Enthalpy 0.158827 Eh
Thermal correction to Gibbs Free Energy 0.112238 Eh
Sum of electronic and zero-point Energies -384.446603 Eh
Sum of electronic and thermal Energies -384.436873 Eh
Sum of electronic and thermal Enthalpies -384.435929 Eh
Sum of electronic and thermal Free Energies -384.482518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5278 -0.6430 -0.3611 2.6332

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4252 -45.4339 -49.2245 -5.6676 -0.2888 -0.2913

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