GENERAL INFO

Title: 000009814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 F 6 N 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: -1052.83632170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1322 1.3178 0.0001 1.3244

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8493 -86.5573 -98.2223 9.3841 -0.0202 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -1052.83632156 Eh
Zero-point correction 0.122043 Eh
Thermal correction to Energy 0.134267 Eh
Thermal correction to Enthalpy 0.135211 Eh
Thermal correction to Gibbs Free Energy 0.082928 Eh
Sum of electronic and zero-point Energies -1052.714279 Eh
Sum of electronic and thermal Energies -1052.702055 Eh
Sum of electronic and thermal Enthalpies -1052.701110 Eh
Sum of electronic and thermal Free Energies -1052.753394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1314 -1.3179 -0.0003 1.3244

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8360 -86.7308 -98.2223 -9.4061 0.0067 -0.0007

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