GENERAL INFO

Title: 000281317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175928
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: -465.205661623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3162 -1.9425 -0.8152 2.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5538 -68.9640 -64.3540 5.3459 5.1569 1.3357

JOB |

Energies

Energy Value Units
SCF Done: -465.205652271 Eh
Zero-point correction 0.237602 Eh
Thermal correction to Energy 0.248328 Eh
Thermal correction to Enthalpy 0.249272 Eh
Thermal correction to Gibbs Free Energy 0.200639 Eh
Sum of electronic and zero-point Energies -464.968050 Eh
Sum of electronic and thermal Energies -464.957324 Eh
Sum of electronic and thermal Enthalpies -464.956380 Eh
Sum of electronic and thermal Free Energies -465.005014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3359 1.9256 0.8230 2.4839

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3456 -69.0084 -64.2918 -5.0032 -5.0122 1.3193

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