GENERAL INFO

Title: 000221664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O3
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: -691.663880682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4247 2.8657 0.6946 3.8176

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0397 -91.0707 -92.6841 -0.1340 4.1531 -1.0255

JOB |

Energies

Energy Value Units
SCF Done: -691.663869360 Eh
Zero-point correction 0.254663 Eh
Thermal correction to Energy 0.270290 Eh
Thermal correction to Enthalpy 0.271235 Eh
Thermal correction to Gibbs Free Energy 0.209976 Eh
Sum of electronic and zero-point Energies -691.409206 Eh
Sum of electronic and thermal Energies -691.393579 Eh
Sum of electronic and thermal Enthalpies -691.392635 Eh
Sum of electronic and thermal Free Energies -691.453893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5131 2.7754 -0.7454 3.8176

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6562 -90.8797 -92.8904 -0.7828 3.7872 0.8107

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