GENERAL INFO

Title: 000069691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 1 F 1 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: -994.737131599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3234 1.0772 0.0000 4.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8503 -66.4141 -68.4019 0.1298 0.0006 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -994.737131951 Eh
Zero-point correction 0.081688 Eh
Thermal correction to Energy 0.090984 Eh
Thermal correction to Enthalpy 0.091928 Eh
Thermal correction to Gibbs Free Energy 0.044683 Eh
Sum of electronic and zero-point Energies -994.655444 Eh
Sum of electronic and thermal Energies -994.646148 Eh
Sum of electronic and thermal Enthalpies -994.645204 Eh
Sum of electronic and thermal Free Energies -994.692449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3194 -1.0931 0.0000 4.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9610 -66.3809 -68.4019 -0.2563 -0.0002 0.0003

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