GENERAL INFO

Title: 000279579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O4
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: -574.087411737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4424 -2.2431 -1.3888 2.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9212 -62.3020 -68.5325 -0.2825 0.0884 2.0837

JOB |

Energies

Energy Value Units
SCF Done: -574.087374717 Eh
Zero-point correction 0.187536 Eh
Thermal correction to Energy 0.196744 Eh
Thermal correction to Enthalpy 0.197689 Eh
Thermal correction to Gibbs Free Energy 0.153233 Eh
Sum of electronic and zero-point Energies -573.899839 Eh
Sum of electronic and thermal Energies -573.890630 Eh
Sum of electronic and thermal Enthalpies -573.889686 Eh
Sum of electronic and thermal Free Energies -573.934142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2655 -2.2100 1.4837 2.6751

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9690 -62.2330 -68.2802 0.1923 -0.6885 -2.3995

Report data Creative Commons License
This HTML file Creative Commons License