GENERAL INFO

Title: 000281697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O4
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: -878.578097086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1630 -2.1049 -0.3548 4.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8937 -113.3304 -113.0746 2.6332 0.1818 -0.4730

JOB |

Energies

Energy Value Units
SCF Done: -878.578066741 Eh
Zero-point correction 0.233055 Eh
Thermal correction to Energy 0.248441 Eh
Thermal correction to Enthalpy 0.249385 Eh
Thermal correction to Gibbs Free Energy 0.190816 Eh
Sum of electronic and zero-point Energies -878.345011 Eh
Sum of electronic and thermal Energies -878.329626 Eh
Sum of electronic and thermal Enthalpies -878.328681 Eh
Sum of electronic and thermal Free Energies -878.387251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2240 -2.0115 0.0052 4.6785

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7752 -113.3889 -112.9526 -3.6669 0.0029 0.0177

Report data Creative Commons License
This HTML file Creative Commons License