GENERAL INFO

Title: 000192842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114416
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: -534.889446495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7736 3.1397 -2.8493 5.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0082 -63.8316 -59.3146 1.0568 -6.7115 0.7617

JOB |

Energies

Energy Value Units
SCF Done: -534.889478738 Eh
Zero-point correction 0.156636 Eh
Thermal correction to Energy 0.167883 Eh
Thermal correction to Enthalpy 0.168827 Eh
Thermal correction to Gibbs Free Energy 0.118645 Eh
Sum of electronic and zero-point Energies -534.732843 Eh
Sum of electronic and thermal Energies -534.721596 Eh
Sum of electronic and thermal Enthalpies -534.720652 Eh
Sum of electronic and thermal Free Energies -534.770834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2795 3.4717 1.6927 5.0669

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3681 -63.3021 -59.3806 -3.9745 -5.3636 1.8034

Report data Creative Commons License
This HTML file Creative Commons License