GENERAL INFO

Title: 000297436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4F6O2
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: -1017.57571561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2448 0.0914 0.6852 3.3176

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9980 -87.5045 -87.6952 0.7216 3.8025 -5.5920

JOB |

Energies

Energy Value Units
SCF Done: -1017.57567081 Eh
Zero-point correction 0.102481 Eh
Thermal correction to Energy 0.117973 Eh
Thermal correction to Enthalpy 0.118918 Eh
Thermal correction to Gibbs Free Energy 0.057435 Eh
Sum of electronic and zero-point Energies -1017.473190 Eh
Sum of electronic and thermal Energies -1017.457697 Eh
Sum of electronic and thermal Enthalpies -1017.456753 Eh
Sum of electronic and thermal Free Energies -1017.518235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0589 -1.1954 -0.4687 3.3175

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0418 -84.3936 -91.5780 2.1140 -0.0683 -3.6067

Report data Creative Commons License
This HTML file Creative Commons License