GENERAL INFO

Title: 000078304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53212
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: -691.664395839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6731 1.4167 1.0786 1.9036

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0065 -84.5918 -94.9633 3.4872 -0.8901 0.0166

JOB |

Energies

Energy Value Units
SCF Done: -691.664421432 Eh
Zero-point correction 0.254788 Eh
Thermal correction to Energy 0.269715 Eh
Thermal correction to Enthalpy 0.270659 Eh
Thermal correction to Gibbs Free Energy 0.210475 Eh
Sum of electronic and zero-point Energies -691.409633 Eh
Sum of electronic and thermal Energies -691.394706 Eh
Sum of electronic and thermal Enthalpies -691.393762 Eh
Sum of electronic and thermal Free Energies -691.453947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6991 -0.8706 -1.5419 1.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2606 -86.2115 -93.4697 -3.6862 0.1915 3.6882

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