GENERAL INFO

Title: 000006683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3441
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: -913.316640938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0454 0.7354 0.0008 0.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5475 -112.7585 -110.6029 -10.3437 -0.0021 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -913.316640857 Eh
Zero-point correction 0.186965 Eh
Thermal correction to Energy 0.201375 Eh
Thermal correction to Enthalpy 0.202320 Eh
Thermal correction to Gibbs Free Energy 0.146084 Eh
Sum of electronic and zero-point Energies -913.129676 Eh
Sum of electronic and thermal Energies -913.115265 Eh
Sum of electronic and thermal Enthalpies -913.114321 Eh
Sum of electronic and thermal Free Energies -913.170557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0538 -0.7348 0.0008 0.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7962 -112.5276 -110.6029 -10.7247 0.0021 -0.0037

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