GENERAL INFO

Title: 000007746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4133
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: -309.358198250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3613 -0.2605 0.8826 2.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1616 -36.4897 -43.8725 4.8826 0.4601 -2.5410

JOB |

Energies

Energy Value Units
SCF Done: -309.358221215 Eh
Zero-point correction 0.142303 Eh
Thermal correction to Energy 0.151302 Eh
Thermal correction to Enthalpy 0.152247 Eh
Thermal correction to Gibbs Free Energy 0.108768 Eh
Sum of electronic and zero-point Energies -309.215919 Eh
Sum of electronic and thermal Energies -309.206919 Eh
Sum of electronic and thermal Enthalpies -309.205975 Eh
Sum of electronic and thermal Free Energies -309.249453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3361 -0.4137 0.8910 2.5342

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3147 -35.9460 -43.9519 3.8800 0.8188 -2.3450

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