GENERAL INFO

Title: 000215336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8F3N3
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: -886.712565155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4112 5.1011 0.5554 7.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2098 -97.6363 -98.8954 -3.0462 0.3098 -2.1271

JOB |

Energies

Energy Value Units
SCF Done: -886.712561117 Eh
Zero-point correction 0.175534 Eh
Thermal correction to Energy 0.188698 Eh
Thermal correction to Enthalpy 0.189643 Eh
Thermal correction to Gibbs Free Energy 0.135021 Eh
Sum of electronic and zero-point Energies -886.537027 Eh
Sum of electronic and thermal Energies -886.523863 Eh
Sum of electronic and thermal Enthalpies -886.522918 Eh
Sum of electronic and thermal Free Energies -886.577540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3807 -5.1315 0.5707 7.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4221 -98.2856 -98.9055 -2.5306 -0.3928 2.1807

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