GENERAL INFO

Title: 000252001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6F2O
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: -772.980710846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0015 2.6229 0.0000 2.8076

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6181 -89.8554 -91.9005 9.6638 0.0004 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -772.980704000 Eh
Zero-point correction 0.149697 Eh
Thermal correction to Energy 0.161281 Eh
Thermal correction to Enthalpy 0.162225 Eh
Thermal correction to Gibbs Free Energy 0.111832 Eh
Sum of electronic and zero-point Energies -772.831007 Eh
Sum of electronic and thermal Energies -772.819423 Eh
Sum of electronic and thermal Enthalpies -772.818479 Eh
Sum of electronic and thermal Free Energies -772.868872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0275 -2.6128 0.0000 2.8076

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7954 -89.7694 -91.9004 -9.6075 -0.0005 0.0003

Report data Creative Commons License
This HTML file Creative Commons License