GENERAL INFO

Title: 000029773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22197
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: -309.423568954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1817 -0.3368 -0.2197 4.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1439 -39.9996 -43.4825 -2.1335 0.1478 1.5093

JOB |

Energies

Energy Value Units
SCF Done: -309.423574350 Eh
Zero-point correction 0.143638 Eh
Thermal correction to Energy 0.152266 Eh
Thermal correction to Enthalpy 0.153210 Eh
Thermal correction to Gibbs Free Energy 0.110028 Eh
Sum of electronic and zero-point Energies -309.279936 Eh
Sum of electronic and thermal Energies -309.271308 Eh
Sum of electronic and thermal Enthalpies -309.270364 Eh
Sum of electronic and thermal Free Energies -309.313546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1863 0.1618 -0.3088 4.2008

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9746 -40.6383 -43.5144 -3.4882 0.1604 1.5886

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