GENERAL INFO

Title: 000065739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 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: -913.330434869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8850 -0.1657 0.0007 1.8922

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0950 -109.6859 -110.5115 3.9622 0.0011 0.0081

JOB |

Energies

Energy Value Units
SCF Done: -913.330482574 Eh
Zero-point correction 0.187529 Eh
Thermal correction to Energy 0.201893 Eh
Thermal correction to Enthalpy 0.202837 Eh
Thermal correction to Gibbs Free Energy 0.146802 Eh
Sum of electronic and zero-point Energies -913.142953 Eh
Sum of electronic and thermal Energies -913.128589 Eh
Sum of electronic and thermal Enthalpies -913.127645 Eh
Sum of electronic and thermal Free Energies -913.183681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8890 0.1097 0.0007 1.8922

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7748 -109.9044 -110.5125 3.6555 -0.0014 -0.0081

Report data Creative Commons License
This HTML file Creative Commons License