GENERAL INFO

Title: 000077469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48007
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: -485.516879750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5369 -0.5302 0.0025 5.5622

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0102 -45.4948 -54.2651 2.6971 0.0102 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -485.516872816 Eh
Zero-point correction 0.098411 Eh
Thermal correction to Energy 0.106232 Eh
Thermal correction to Enthalpy 0.107176 Eh
Thermal correction to Gibbs Free Energy 0.066334 Eh
Sum of electronic and zero-point Energies -485.418461 Eh
Sum of electronic and thermal Energies -485.410641 Eh
Sum of electronic and thermal Enthalpies -485.409697 Eh
Sum of electronic and thermal Free Energies -485.450539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5300 -0.5975 0.0025 5.5622

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8022 -45.5270 -54.2650 2.5284 0.0101 0.0007

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