GENERAL INFO

Title: 000238945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O3
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: -614.344295668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6220 1.7775 -1.1304 4.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7308 -68.7246 -81.5544 -12.0161 0.0592 1.4779

JOB |

Energies

Energy Value Units
SCF Done: -614.344300434 Eh
Zero-point correction 0.220339 Eh
Thermal correction to Energy 0.234384 Eh
Thermal correction to Enthalpy 0.235328 Eh
Thermal correction to Gibbs Free Energy 0.179396 Eh
Sum of electronic and zero-point Energies -614.123962 Eh
Sum of electronic and thermal Energies -614.109917 Eh
Sum of electronic and thermal Enthalpies -614.108972 Eh
Sum of electronic and thermal Free Energies -614.164905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5868 -1.9966 -0.8406 4.1902

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1451 -69.8173 -80.7745 -12.2610 1.8422 -3.1061

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