GENERAL INFO

Title: 000101171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80954
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: -384.561857844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7061 -1.0884 -0.9962 1.6357

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6124 -51.8952 -46.5256 12.4636 -5.0006 0.3762

JOB |

Energies

Energy Value Units
SCF Done: -384.561856610 Eh
Zero-point correction 0.146818 Eh
Thermal correction to Energy 0.156588 Eh
Thermal correction to Enthalpy 0.157532 Eh
Thermal correction to Gibbs Free Energy 0.110223 Eh
Sum of electronic and zero-point Energies -384.415038 Eh
Sum of electronic and thermal Energies -384.405268 Eh
Sum of electronic and thermal Enthalpies -384.404324 Eh
Sum of electronic and thermal Free Energies -384.451634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7612 1.0578 0.9887 1.6358

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9042 -53.4829 -46.6044 -12.8100 5.2880 0.9697

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