GENERAL INFO

Title: 000232027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O4
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: -651.444900780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8566 -0.3634 1.9845 2.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2905 -82.4272 -78.4089 12.1887 -0.7897 -2.8878

JOB |

Energies

Energy Value Units
SCF Done: -651.444903213 Eh
Zero-point correction 0.215700 Eh
Thermal correction to Energy 0.230926 Eh
Thermal correction to Enthalpy 0.231870 Eh
Thermal correction to Gibbs Free Energy 0.171426 Eh
Sum of electronic and zero-point Energies -651.229204 Eh
Sum of electronic and thermal Energies -651.213977 Eh
Sum of electronic and thermal Enthalpies -651.213033 Eh
Sum of electronic and thermal Free Energies -651.273477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7587 -1.1931 -1.6753 2.1922

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8444 -79.6827 -80.0437 -11.5374 5.8192 2.8508

Report data Creative Commons License
This HTML file Creative Commons License