GENERAL INFO

Title: prod5-9beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C8H6F3N2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -717.000315953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1838 -0.3914 -1.2071 4.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2447 -57.0032 -50.0486 0.9397 -7.4719 -0.4151

JOB |

Energies

Energy Value Units
SCF Done: -717.000315953 Eh
Zero-point correction 0.134026 Eh
Thermal correction to Energy 0.145242 Eh
Thermal correction to Enthalpy 0.146186 Eh
Thermal correction to Gibbs Free Energy 0.093007 Eh
Sum of electronic and zero-point Energies -716.866290 Eh
Sum of electronic and thermal Energies -716.855074 Eh
Sum of electronic and thermal Enthalpies -716.854130 Eh
Sum of electronic and thermal Free Energies -716.907309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1838 -0.3914 -1.2071 4.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2447 -57.0032 -50.0486 0.9397 -7.4719 -0.4151

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