GENERAL INFO

Title: 000137133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 F 5 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: -881.352611215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9530 -0.1819 0.0002 3.9572

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5253 -73.7188 -83.4449 -0.1070 -0.0009 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -881.352620546 Eh
Zero-point correction 0.116406 Eh
Thermal correction to Energy 0.128847 Eh
Thermal correction to Enthalpy 0.129792 Eh
Thermal correction to Gibbs Free Energy 0.074718 Eh
Sum of electronic and zero-point Energies -881.236215 Eh
Sum of electronic and thermal Energies -881.223773 Eh
Sum of electronic and thermal Enthalpies -881.222829 Eh
Sum of electronic and thermal Free Energies -881.277902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9453 0.3071 0.0002 3.9572

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9309 -73.7140 -83.4448 0.0841 0.0010 0.0001

Report data Creative Commons License
This HTML file Creative Commons License