GENERAL INFO

Title: 000297572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H4F8O2
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: -1559.47657101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4280 2.3158 0.3921 4.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1305 -142.7360 -156.2114 -11.2015 -5.2227 0.9280

JOB |

Energies

Energy Value Units
SCF Done: -1559.47656684 Eh
Zero-point correction 0.164270 Eh
Thermal correction to Energy 0.185651 Eh
Thermal correction to Enthalpy 0.186595 Eh
Thermal correction to Gibbs Free Energy 0.112488 Eh
Sum of electronic and zero-point Energies -1559.312297 Eh
Sum of electronic and thermal Energies -1559.290916 Eh
Sum of electronic and thermal Enthalpies -1559.289972 Eh
Sum of electronic and thermal Free Energies -1559.364079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3442 -1.4047 -2.0287 4.1560

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3748 -150.2974 -147.7313 4.3011 11.9960 7.0729

Report data Creative Commons License
This HTML file Creative Commons License