GENERAL INFO

Title: 000089223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58201
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: -309.364159558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9700 1.9373 1.0258 2.3972

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0156 -46.4163 -40.0492 -2.6274 -1.3503 -0.8965

JOB |

Energies

Energy Value Units
SCF Done: -309.364162719 Eh
Zero-point correction 0.142345 Eh
Thermal correction to Energy 0.151297 Eh
Thermal correction to Enthalpy 0.152241 Eh
Thermal correction to Gibbs Free Energy 0.109016 Eh
Sum of electronic and zero-point Energies -309.221818 Eh
Sum of electronic and thermal Energies -309.212866 Eh
Sum of electronic and thermal Enthalpies -309.211922 Eh
Sum of electronic and thermal Free Energies -309.255147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9744 -1.8299 1.2038 2.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3713 -46.1293 -40.3506 -2.1538 1.3264 1.5138

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