GENERAL INFO

Title: 000067967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 F 2 N 1 O 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: -634.519332891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0287 1.0769 0.0001 4.1702

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4796 -58.5216 -60.3959 -0.2558 -0.0001 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -634.519330077 Eh
Zero-point correction 0.083059 Eh
Thermal correction to Energy 0.091964 Eh
Thermal correction to Enthalpy 0.092909 Eh
Thermal correction to Gibbs Free Energy 0.046940 Eh
Sum of electronic and zero-point Energies -634.436271 Eh
Sum of electronic and thermal Energies -634.427366 Eh
Sum of electronic and thermal Enthalpies -634.426422 Eh
Sum of electronic and thermal Free Energies -634.472390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0134 -1.1327 0.0001 4.1702

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4262 -58.4705 -60.3959 -0.0990 0.0000 -0.0016

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