GENERAL INFO

Title: 000207921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 F 5 N 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -825.812754781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8958 0.3564 -1.2372 5.0623

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1753 -76.8829 -76.4646 -0.7132 1.6028 -0.3177

JOB |

Energies

Energy Value Units
SCF Done: -825.812721856 Eh
Zero-point correction 0.164191 Eh
Thermal correction to Energy 0.178731 Eh
Thermal correction to Enthalpy 0.179675 Eh
Thermal correction to Gibbs Free Energy 0.122396 Eh
Sum of electronic and zero-point Energies -825.648531 Eh
Sum of electronic and thermal Energies -825.633991 Eh
Sum of electronic and thermal Enthalpies -825.633047 Eh
Sum of electronic and thermal Free Energies -825.690326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9474 1.0716 -0.0190 5.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9376 -76.2717 -77.0902 1.9002 0.0127 -0.0224

Report data Creative Commons License
This HTML file Creative Commons License