GENERAL INFO

Title: 000285375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7F3
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: -607.903710938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1631 -0.0001 -3.2172 3.8768

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7690 -57.1888 -65.0923 0.0003 -6.9058 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -607.903710906 Eh
Zero-point correction 0.130526 Eh
Thermal correction to Energy 0.140236 Eh
Thermal correction to Enthalpy 0.141180 Eh
Thermal correction to Gibbs Free Energy 0.093546 Eh
Sum of electronic and zero-point Energies -607.773185 Eh
Sum of electronic and thermal Energies -607.763475 Eh
Sum of electronic and thermal Enthalpies -607.762531 Eh
Sum of electronic and thermal Free Energies -607.810165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1897 0.0000 3.1991 3.8767

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0777 -57.1888 -65.0003 -0.0001 6.6636 0.0000

Report data Creative Commons License
This HTML file Creative Commons License