GENERAL INFO

Title: 000067437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41289
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: -502.344456142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0233 0.0000 0.0233

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5264 -63.9162 -71.3663 0.0004 -0.5432 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -502.344447945 Eh
Zero-point correction 0.238797 Eh
Thermal correction to Energy 0.248831 Eh
Thermal correction to Enthalpy 0.249775 Eh
Thermal correction to Gibbs Free Energy 0.204157 Eh
Sum of electronic and zero-point Energies -502.105651 Eh
Sum of electronic and thermal Energies -502.095617 Eh
Sum of electronic and thermal Enthalpies -502.094673 Eh
Sum of electronic and thermal Free Energies -502.140291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0233 0.0001 0.0233

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5334 -63.9163 -71.3594 0.0001 -0.6027 -0.0002

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