GENERAL INFO

Title: 000069563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 F 2 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: -806.948180315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2489 -80.9297 -76.9064 23.4749 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -806.948172678 Eh
Zero-point correction 0.108739 Eh
Thermal correction to Energy 0.120964 Eh
Thermal correction to Enthalpy 0.121908 Eh
Thermal correction to Gibbs Free Energy 0.068446 Eh
Sum of electronic and zero-point Energies -806.839434 Eh
Sum of electronic and thermal Energies -806.827209 Eh
Sum of electronic and thermal Enthalpies -806.826265 Eh
Sum of electronic and thermal Free Energies -806.879727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7300 -82.4481 -76.9062 23.2414 0.0000 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License