GENERAL INFO

Title: 000123975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 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: -527.996230089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0008 -0.0043 0.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.2977 -51.7016 -42.6489 13.1171 4.9516 0.1448

JOB |

Energies

Energy Value Units
SCF Done: -527.996222082 Eh
Zero-point correction 0.049340 Eh
Thermal correction to Energy 0.058455 Eh
Thermal correction to Enthalpy 0.059399 Eh
Thermal correction to Gibbs Free Energy 0.013685 Eh
Sum of electronic and zero-point Energies -527.946882 Eh
Sum of electronic and thermal Energies -527.937767 Eh
Sum of electronic and thermal Enthalpies -527.936823 Eh
Sum of electronic and thermal Free Energies -527.982537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0044 0.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.6367 -50.6536 -43.3581 -14.5177 -0.0190 0.0051

Report data Creative Commons License
This HTML file Creative Commons License