GENERAL INFO

Title: 000090050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 2
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: -502.337926363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9818 1.0991 0.8160 2.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1791 -69.1907 -68.4759 4.2065 3.4642 -2.8888

JOB |

Energies

Energy Value Units
SCF Done: -502.337950967 Eh
Zero-point correction 0.237385 Eh
Thermal correction to Energy 0.248481 Eh
Thermal correction to Enthalpy 0.249426 Eh
Thermal correction to Gibbs Free Energy 0.200544 Eh
Sum of electronic and zero-point Energies -502.100566 Eh
Sum of electronic and thermal Energies -502.089470 Eh
Sum of electronic and thermal Enthalpies -502.088525 Eh
Sum of electronic and thermal Free Energies -502.137407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9603 -1.2056 0.7100 2.4084

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1847 -69.7513 -68.0372 4.4553 -3.1711 2.8239

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