GENERAL INFO

Title: 000067980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 F 2
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: -469.489047977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5954 -0.3925 0.0052 0.7131

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9424 -43.2367 -52.9898 5.3932 -0.0084 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -469.489036878 Eh
Zero-point correction 0.109162 Eh
Thermal correction to Energy 0.117180 Eh
Thermal correction to Enthalpy 0.118125 Eh
Thermal correction to Gibbs Free Energy 0.076196 Eh
Sum of electronic and zero-point Energies -469.379875 Eh
Sum of electronic and thermal Energies -469.371856 Eh
Sum of electronic and thermal Enthalpies -469.370912 Eh
Sum of electronic and thermal Free Energies -469.412841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6106 0.3682 0.0054 0.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5201 -43.7189 -52.9896 5.9734 0.0087 0.0029

Report data Creative Commons License
This HTML file Creative Commons License