GENERAL INFO

Title: 000010460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7574
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: -309.417175350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7152 -0.5951 1.1020 4.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4795 -44.0174 -40.6194 1.3555 -3.1011 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -309.417150274 Eh
Zero-point correction 0.143674 Eh
Thermal correction to Energy 0.152255 Eh
Thermal correction to Enthalpy 0.153200 Eh
Thermal correction to Gibbs Free Energy 0.109915 Eh
Sum of electronic and zero-point Energies -309.273476 Eh
Sum of electronic and thermal Energies -309.264895 Eh
Sum of electronic and thermal Enthalpies -309.263951 Eh
Sum of electronic and thermal Free Energies -309.307236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6995 0.9276 0.9256 4.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6550 -40.9131 -43.8136 -2.8768 -2.4588 0.8470

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