GENERAL INFO

Title: 000117238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -539.146459381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3769 4.4599 1.8868 5.0346

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9354 -80.3009 -71.1536 8.9368 1.3239 -4.1893

JOB |

Energies

Energy Value Units
SCF Done: -539.146449298 Eh
Zero-point correction 0.216486 Eh
Thermal correction to Energy 0.229620 Eh
Thermal correction to Enthalpy 0.230565 Eh
Thermal correction to Gibbs Free Energy 0.174174 Eh
Sum of electronic and zero-point Energies -538.929964 Eh
Sum of electronic and thermal Energies -538.916829 Eh
Sum of electronic and thermal Enthalpies -538.915885 Eh
Sum of electronic and thermal Free Energies -538.972276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3649 -4.5943 1.5418 5.0346

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0916 -80.5830 -70.4033 8.6315 -0.8174 2.9359

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