GENERAL INFO

Title: 000263673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O
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: -465.140175406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6203 0.7228 0.5942 1.8711

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1857 -66.9820 -64.8829 -0.0641 2.8771 -1.8416

JOB |

Energies

Energy Value Units
SCF Done: -465.140174500 Eh
Zero-point correction 0.234592 Eh
Thermal correction to Energy 0.246221 Eh
Thermal correction to Enthalpy 0.247165 Eh
Thermal correction to Gibbs Free Energy 0.197553 Eh
Sum of electronic and zero-point Energies -464.905582 Eh
Sum of electronic and thermal Energies -464.893954 Eh
Sum of electronic and thermal Enthalpies -464.893009 Eh
Sum of electronic and thermal Free Energies -464.942621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5873 -0.7721 -0.6205 1.8710

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7084 -67.3184 -64.8842 -0.0895 -3.1096 -1.6109

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