GENERAL INFO

Title: 000185549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -762.171944893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3081 5.3418 0.4421 7.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0601 -86.5361 -86.3985 -12.9891 0.4103 -1.3438

JOB |

Energies

Energy Value Units
SCF Done: -762.171952285 Eh
Zero-point correction 0.183432 Eh
Thermal correction to Energy 0.195727 Eh
Thermal correction to Enthalpy 0.196671 Eh
Thermal correction to Gibbs Free Energy 0.145094 Eh
Sum of electronic and zero-point Energies -761.988520 Eh
Sum of electronic and thermal Energies -761.976225 Eh
Sum of electronic and thermal Enthalpies -761.975281 Eh
Sum of electronic and thermal Free Energies -762.026858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2506 5.4167 0.0043 7.5438

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4730 -87.2089 -86.4582 -13.0846 0.0706 0.0043

Report data Creative Commons License
This HTML file Creative Commons License