GENERAL INFO

Title: 000005851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 O 6
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: -606.685403677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0957 -2.6517 0.5762 2.7153

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5225 -56.7709 -60.5024 0.8109 5.1646 -0.7197

JOB |

Energies

Energy Value Units
SCF Done: -606.685406091 Eh
Zero-point correction 0.108976 Eh
Thermal correction to Energy 0.119744 Eh
Thermal correction to Enthalpy 0.120688 Eh
Thermal correction to Gibbs Free Energy 0.071934 Eh
Sum of electronic and zero-point Energies -606.576430 Eh
Sum of electronic and thermal Energies -606.565662 Eh
Sum of electronic and thermal Enthalpies -606.564718 Eh
Sum of electronic and thermal Free Energies -606.613472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0112 2.7151 0.0015 2.7151

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5061 -56.7789 -60.6356 -0.0069 -5.2085 -0.0164

Report data Creative Commons License
This HTML file Creative Commons License