GENERAL INFO

Title: 000123575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 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: -921.821145620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5874 0.1009 -1.9735 4.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1711 -71.1636 -70.7673 0.4259 -11.5505 0.4193

JOB |

Energies

Energy Value Units
SCF Done: -921.821156703 Eh
Zero-point correction 0.107051 Eh
Thermal correction to Energy 0.116828 Eh
Thermal correction to Enthalpy 0.117772 Eh
Thermal correction to Gibbs Free Energy 0.070481 Eh
Sum of electronic and zero-point Energies -921.714105 Eh
Sum of electronic and thermal Energies -921.704329 Eh
Sum of electronic and thermal Enthalpies -921.703385 Eh
Sum of electronic and thermal Free Energies -921.750676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1342 1.7738 -2.1705 4.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4823 -71.6094 -72.0502 -0.4022 10.6588 5.0944

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