GENERAL INFO

Title: 000079487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51346
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: -691.646852466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7335 -2.8039 -1.0547 3.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9275 -92.3440 -91.6146 0.2894 0.8243 0.2611

JOB |

Energies

Energy Value Units
SCF Done: -691.646823579 Eh
Zero-point correction 0.254089 Eh
Thermal correction to Energy 0.269072 Eh
Thermal correction to Enthalpy 0.270016 Eh
Thermal correction to Gibbs Free Energy 0.210062 Eh
Sum of electronic and zero-point Energies -691.392734 Eh
Sum of electronic and thermal Energies -691.377752 Eh
Sum of electronic and thermal Enthalpies -691.376807 Eh
Sum of electronic and thermal Free Energies -691.436762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7450 2.9278 -0.5988 3.4606

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7646 -92.3284 -91.5773 -0.4256 -0.9988 -0.6603

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