GENERAL INFO

Title: 000093656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 1 F 1 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: -882.568429606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4113 -2.2447 0.0002 4.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5895 -60.1067 -64.2435 0.1527 -0.0001 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -882.568461421 Eh
Zero-point correction 0.079143 Eh
Thermal correction to Energy 0.087478 Eh
Thermal correction to Enthalpy 0.088422 Eh
Thermal correction to Gibbs Free Energy 0.045196 Eh
Sum of electronic and zero-point Energies -882.489318 Eh
Sum of electronic and thermal Energies -882.480983 Eh
Sum of electronic and thermal Enthalpies -882.480039 Eh
Sum of electronic and thermal Free Energies -882.523265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5846 -3.1614 0.0002 4.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1261 -62.6158 -64.2444 -4.0723 0.0001 -0.0005

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