GENERAL INFO

Title: 000114426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94138
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: -384.597375884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9096 4.2476 1.4847 5.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1740 -54.8017 -46.6919 3.4849 0.9467 -1.7409

JOB |

Energies

Energy Value Units
SCF Done: -384.597385541 Eh
Zero-point correction 0.151773 Eh
Thermal correction to Energy 0.159725 Eh
Thermal correction to Enthalpy 0.160669 Eh
Thermal correction to Gibbs Free Energy 0.119331 Eh
Sum of electronic and zero-point Energies -384.445613 Eh
Sum of electronic and thermal Energies -384.437660 Eh
Sum of electronic and thermal Enthalpies -384.436716 Eh
Sum of electronic and thermal Free Energies -384.478054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4620 -4.5437 1.4161 5.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6140 -55.9986 -46.6455 2.8211 -0.7666 1.8319

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