GENERAL INFO

Title: 000153747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 O 5
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: -453.033506025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.0538 0.0046 1.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.1523 -50.8823 -37.5619 -0.0022 -0.0096 0.0213

JOB |

Energies

Energy Value Units
SCF Done: -453.033506027 Eh
Zero-point correction 0.049543 Eh
Thermal correction to Energy 0.055445 Eh
Thermal correction to Enthalpy 0.056389 Eh
Thermal correction to Gibbs Free Energy 0.019340 Eh
Sum of electronic and zero-point Energies -452.983963 Eh
Sum of electronic and thermal Energies -452.978061 Eh
Sum of electronic and thermal Enthalpies -452.977117 Eh
Sum of electronic and thermal Free Energies -453.014166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.0538 0.0054 1.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.1523 -50.8706 -37.5619 -0.0001 0.0120 -0.0115

Report data Creative Commons License
This HTML file Creative Commons License