GENERAL INFO

Title: 000078278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 F 2 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: -485.518284554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6664 1.9240 0.0042 4.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9752 -48.2627 -54.2878 4.7310 -0.0165 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -485.518303232 Eh
Zero-point correction 0.098684 Eh
Thermal correction to Energy 0.106429 Eh
Thermal correction to Enthalpy 0.107373 Eh
Thermal correction to Gibbs Free Energy 0.066725 Eh
Sum of electronic and zero-point Energies -485.419619 Eh
Sum of electronic and thermal Energies -485.411874 Eh
Sum of electronic and thermal Enthalpies -485.410930 Eh
Sum of electronic and thermal Free Energies -485.451578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5371 2.1525 0.0039 4.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5769 -48.5241 -54.2878 4.0925 -0.0127 -0.0006

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