GENERAL INFO

Title: 000137461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71000
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: -687.151902830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3874 -0.9047 -0.4936 3.5407

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2662 -83.8928 -81.7476 14.0674 2.5311 0.6776

JOB |

Energies

Energy Value Units
SCF Done: -687.151907160 Eh
Zero-point correction 0.178472 Eh
Thermal correction to Energy 0.191121 Eh
Thermal correction to Enthalpy 0.192065 Eh
Thermal correction to Gibbs Free Energy 0.139735 Eh
Sum of electronic and zero-point Energies -686.973435 Eh
Sum of electronic and thermal Energies -686.960787 Eh
Sum of electronic and thermal Enthalpies -686.959842 Eh
Sum of electronic and thermal Free Energies -687.012172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3378 1.1812 0.0019 3.5407

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1565 -82.0545 -82.0528 -14.0878 -0.0207 0.0091

Report data Creative Commons License
This HTML file Creative Commons License