GENERAL INFO

Title: 000221622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O2
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: -502.337962924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0410 0.3492 -1.9261 2.2171

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5994 -68.6302 -67.8672 2.8557 -1.2015 -0.8802

JOB |

Energies

Energy Value Units
SCF Done: -502.337965873 Eh
Zero-point correction 0.236888 Eh
Thermal correction to Energy 0.247537 Eh
Thermal correction to Enthalpy 0.248481 Eh
Thermal correction to Gibbs Free Energy 0.200764 Eh
Sum of electronic and zero-point Energies -502.101078 Eh
Sum of electronic and thermal Energies -502.090429 Eh
Sum of electronic and thermal Enthalpies -502.089485 Eh
Sum of electronic and thermal Free Energies -502.137202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0419 0.3281 1.9293 2.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4949 -68.8165 -67.8904 -2.5845 -1.1846 0.7923

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