GENERAL INFO

Title: 000011194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7404
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: -309.367215217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.7092 -0.0009 1.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1096 -42.9517 -42.8858 -0.0006 -0.8433 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -309.367221641 Eh
Zero-point correction 0.142530 Eh
Thermal correction to Energy 0.151268 Eh
Thermal correction to Enthalpy 0.152213 Eh
Thermal correction to Gibbs Free Energy 0.108291 Eh
Sum of electronic and zero-point Energies -309.224692 Eh
Sum of electronic and thermal Energies -309.215953 Eh
Sum of electronic and thermal Enthalpies -309.215009 Eh
Sum of electronic and thermal Free Energies -309.258931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.7092 0.0003 1.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0746 -43.0340 -42.9210 0.0003 -0.7600 -0.0002

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