GENERAL INFO

Title: 000137891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 1
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: -309.342752274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3245 -1.5093 -0.0082 2.7715

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4911 -44.5008 -43.7152 2.3826 0.0020 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -309.342752866 Eh
Zero-point correction 0.142665 Eh
Thermal correction to Energy 0.151787 Eh
Thermal correction to Enthalpy 0.152731 Eh
Thermal correction to Gibbs Free Energy 0.108449 Eh
Sum of electronic and zero-point Energies -309.200088 Eh
Sum of electronic and thermal Energies -309.190966 Eh
Sum of electronic and thermal Enthalpies -309.190022 Eh
Sum of electronic and thermal Free Energies -309.234304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3145 1.5247 0.0035 2.7715

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4160 -44.6331 -43.7152 -2.7606 -0.0005 0.0025

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