GENERAL INFO

Title: 000145500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 F 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -643.771414282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0986 3.2314 -0.8446 3.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0695 -61.1736 -62.6363 -3.1507 -4.3942 3.4206

JOB |

Energies

Energy Value Units
SCF Done: -643.771373045 Eh
Zero-point correction 0.105775 Eh
Thermal correction to Energy 0.115505 Eh
Thermal correction to Enthalpy 0.116449 Eh
Thermal correction to Gibbs Free Energy 0.070597 Eh
Sum of electronic and zero-point Energies -643.665598 Eh
Sum of electronic and thermal Energies -643.655868 Eh
Sum of electronic and thermal Enthalpies -643.654924 Eh
Sum of electronic and thermal Free Energies -643.700776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0485 3.0939 -1.2612 3.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0637 -59.7334 -62.8753 -3.1761 -3.4297 3.5578

Report data Creative Commons License
This HTML file Creative Commons License