GENERAL INFO

Title: 000110373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89040
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: -384.569749180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0564 -0.2130 0.6382 3.1295

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6936 -46.8416 -49.4833 4.3733 -4.7093 1.4185

JOB |

Energies

Energy Value Units
SCF Done: -384.569743047 Eh
Zero-point correction 0.147491 Eh
Thermal correction to Energy 0.157315 Eh
Thermal correction to Enthalpy 0.158259 Eh
Thermal correction to Gibbs Free Energy 0.110736 Eh
Sum of electronic and zero-point Energies -384.422252 Eh
Sum of electronic and thermal Energies -384.412428 Eh
Sum of electronic and thermal Enthalpies -384.411484 Eh
Sum of electronic and thermal Free Energies -384.459007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0613 -0.2884 0.5820 3.1294

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9285 -47.0490 -49.3178 4.4854 -4.6664 1.4340

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