GENERAL INFO

Title: 000141092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73625
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: -309.410198993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0039 2.6347 -0.0003 2.6347

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3040 -50.7923 -43.0475 0.0144 1.7727 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -309.410167314 Eh
Zero-point correction 0.143836 Eh
Thermal correction to Energy 0.152660 Eh
Thermal correction to Enthalpy 0.153604 Eh
Thermal correction to Gibbs Free Energy 0.109681 Eh
Sum of electronic and zero-point Energies -309.266331 Eh
Sum of electronic and thermal Energies -309.257507 Eh
Sum of electronic and thermal Enthalpies -309.256563 Eh
Sum of electronic and thermal Free Energies -309.300486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6349 0.0006 -0.0001 2.6349

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9707 -41.0090 -43.3424 0.0019 0.0004 1.5931

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