GENERAL INFO

Title: 000242840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8F3N
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: -815.407855224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7581 2.5242 0.5103 2.6845

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2964 -87.5901 -90.6973 -5.0932 -2.3407 5.9924

JOB |

Energies

Energy Value Units
SCF Done: -815.407862818 Eh
Zero-point correction 0.169751 Eh
Thermal correction to Energy 0.182848 Eh
Thermal correction to Enthalpy 0.183792 Eh
Thermal correction to Gibbs Free Energy 0.129028 Eh
Sum of electronic and zero-point Energies -815.238112 Eh
Sum of electronic and thermal Energies -815.225015 Eh
Sum of electronic and thermal Enthalpies -815.224071 Eh
Sum of electronic and thermal Free Energies -815.278835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7261 -2.5733 -0.2404 2.6846

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3804 -86.1594 -91.9289 5.0914 1.8457 5.5225

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