GENERAL INFO

Title: 000008121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 4
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: -534.900077673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 1.3889 -0.0035 1.3889

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3623 -52.4821 -60.7918 -0.0095 -13.1521 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -534.900077557 Eh
Zero-point correction 0.155704 Eh
Thermal correction to Energy 0.166233 Eh
Thermal correction to Enthalpy 0.167177 Eh
Thermal correction to Gibbs Free Energy 0.116606 Eh
Sum of electronic and zero-point Energies -534.744374 Eh
Sum of electronic and thermal Energies -534.733845 Eh
Sum of electronic and thermal Enthalpies -534.732901 Eh
Sum of electronic and thermal Free Energies -534.783471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 1.3889 -0.0052 1.3889

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1317 -52.5969 -61.0224 -0.0253 -13.2162 -0.0039

Report data Creative Commons License
This HTML file Creative Commons License