GENERAL INFO

Title: 000052076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 F 3 N 1 O 1
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -736.551096689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7808 2.1158 -0.0049 8.0633

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2154 -74.0529 -80.2163 -5.7960 0.0348 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -736.551095748 Eh
Zero-point correction 0.112696 Eh
Thermal correction to Energy 0.123207 Eh
Thermal correction to Enthalpy 0.124151 Eh
Thermal correction to Gibbs Free Energy 0.075928 Eh
Sum of electronic and zero-point Energies -736.438400 Eh
Sum of electronic and thermal Energies -736.427889 Eh
Sum of electronic and thermal Enthalpies -736.426944 Eh
Sum of electronic and thermal Free Energies -736.475168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4049 2.0892 -0.0004 8.6606

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2889 -74.0592 -80.2162 -6.4547 -0.0016 0.0005

Report data Creative Commons License
This HTML file Creative Commons License