GENERAL INFO

Title: 000030235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 3
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: -691.695657633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5554 -1.6876 0.2675 2.3106

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5980 -89.1756 -92.5398 3.9722 1.7582 1.1022

JOB |

Energies

Energy Value Units
SCF Done: -691.695636987 Eh
Zero-point correction 0.254689 Eh
Thermal correction to Energy 0.270005 Eh
Thermal correction to Enthalpy 0.270949 Eh
Thermal correction to Gibbs Free Energy 0.212494 Eh
Sum of electronic and zero-point Energies -691.440948 Eh
Sum of electronic and thermal Energies -691.425632 Eh
Sum of electronic and thermal Enthalpies -691.424688 Eh
Sum of electronic and thermal Free Energies -691.483143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5944 1.6686 0.1024 2.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5002 -88.8781 -92.5039 3.8880 -1.4504 -1.3365

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