GENERAL INFO

Title: 000007989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5657
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: -309.418057271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0855 -2.9844 -0.2573 2.9966

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6456 -47.2832 -41.1340 5.3539 0.8950 -1.8407

JOB |

Energies

Energy Value Units
SCF Done: -309.418064044 Eh
Zero-point correction 0.142763 Eh
Thermal correction to Energy 0.151587 Eh
Thermal correction to Enthalpy 0.152532 Eh
Thermal correction to Gibbs Free Energy 0.108224 Eh
Sum of electronic and zero-point Energies -309.275301 Eh
Sum of electronic and thermal Energies -309.266477 Eh
Sum of electronic and thermal Enthalpies -309.265532 Eh
Sum of electronic and thermal Free Energies -309.309840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0455 -2.9952 -0.0814 2.9967

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5158 -47.8917 -40.7959 -5.2704 0.2119 0.8577

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