GENERAL INFO

Title: 000078823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49858
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: -502.329962868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0100 -1.5190 0.4560 1.8803

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7867 -71.2299 -68.7729 7.5309 -1.4269 0.4395

JOB |

Energies

Energy Value Units
SCF Done: -502.329974046 Eh
Zero-point correction 0.231856 Eh
Thermal correction to Energy 0.245441 Eh
Thermal correction to Enthalpy 0.246385 Eh
Thermal correction to Gibbs Free Energy 0.190380 Eh
Sum of electronic and zero-point Energies -502.098118 Eh
Sum of electronic and thermal Energies -502.084533 Eh
Sum of electronic and thermal Enthalpies -502.083589 Eh
Sum of electronic and thermal Free Energies -502.139594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0067 1.5104 -0.4905 1.8802

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0721 -71.2209 -68.8136 -7.7419 1.5491 0.5470

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