GENERAL INFO

Title: 000074655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -687.106043154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6338 0.0979 0.0141 2.6356

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9059 -82.9697 -82.1045 -24.1805 1.8773 0.0934

JOB |

Energies

Energy Value Units
SCF Done: -687.106032382 Eh
Zero-point correction 0.179920 Eh
Thermal correction to Energy 0.193454 Eh
Thermal correction to Enthalpy 0.194398 Eh
Thermal correction to Gibbs Free Energy 0.137761 Eh
Sum of electronic and zero-point Energies -686.926113 Eh
Sum of electronic and thermal Energies -686.912579 Eh
Sum of electronic and thermal Enthalpies -686.911635 Eh
Sum of electronic and thermal Free Energies -686.968272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6315 0.1464 0.0195 2.6357

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4054 -83.9006 -82.0929 -24.1708 0.0327 0.0505

Report data Creative Commons License
This HTML file Creative Commons License