GENERAL INFO

Title: 000289299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O3
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: -498.981571537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7250 1.2467 0.3306 3.9420

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7002 -57.1800 -64.6339 -4.6743 3.5506 0.2123

JOB |

Energies

Energy Value Units
SCF Done: -498.981529008 Eh
Zero-point correction 0.180041 Eh
Thermal correction to Energy 0.192206 Eh
Thermal correction to Enthalpy 0.193150 Eh
Thermal correction to Gibbs Free Energy 0.140294 Eh
Sum of electronic and zero-point Energies -498.801488 Eh
Sum of electronic and thermal Energies -498.789323 Eh
Sum of electronic and thermal Enthalpies -498.788379 Eh
Sum of electronic and thermal Free Energies -498.841235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4961 1.5398 -0.9746 3.9426

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0149 -59.3069 -63.8635 6.5658 2.0023 -1.1698

Report data Creative Commons License
This HTML file Creative Commons License