GENERAL INFO

Title: 000080309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -877.394281208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4770 -2.6698 -1.8981 3.3103

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6791 -110.1791 -110.6348 0.5468 -3.1793 5.8732

JOB |

Energies

Energy Value Units
SCF Done: -877.394265194 Eh
Zero-point correction 0.211539 Eh
Thermal correction to Energy 0.226797 Eh
Thermal correction to Enthalpy 0.227741 Eh
Thermal correction to Gibbs Free Energy 0.168942 Eh
Sum of electronic and zero-point Energies -877.182726 Eh
Sum of electronic and thermal Energies -877.167468 Eh
Sum of electronic and thermal Enthalpies -877.166524 Eh
Sum of electronic and thermal Free Energies -877.225323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4569 -2.7444 1.7937 3.3103

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6589 -109.9128 -111.0536 -1.1619 -3.2891 -5.6563

Report data Creative Commons License
This HTML file Creative Commons License