GENERAL INFO

Title: 000272760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171005
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: -691.647735644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3707 -1.7923 1.5877 2.7590

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9829 -80.6364 -90.2788 -0.2990 5.8712 -0.0760

JOB |

Energies

Energy Value Units
SCF Done: -691.647701336 Eh
Zero-point correction 0.254401 Eh
Thermal correction to Energy 0.270416 Eh
Thermal correction to Enthalpy 0.271360 Eh
Thermal correction to Gibbs Free Energy 0.207851 Eh
Sum of electronic and zero-point Energies -691.393301 Eh
Sum of electronic and thermal Energies -691.377286 Eh
Sum of electronic and thermal Enthalpies -691.376341 Eh
Sum of electronic and thermal Free Energies -691.439850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5457 -1.6077 -1.6237 2.7586

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6204 -80.7887 -91.0654 -0.4969 4.6731 0.7580

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