GENERAL INFO

Title: 000231664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6Cl2F2
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: -1503.56156843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4683 1.7817 0.0001 5.7512

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4026 -84.6832 -99.8152 0.9711 -0.0007 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1503.56157335 Eh
Zero-point correction 0.129535 Eh
Thermal correction to Energy 0.142042 Eh
Thermal correction to Enthalpy 0.142986 Eh
Thermal correction to Gibbs Free Energy 0.089316 Eh
Sum of electronic and zero-point Energies -1503.432038 Eh
Sum of electronic and thermal Energies -1503.419531 Eh
Sum of electronic and thermal Enthalpies -1503.418587 Eh
Sum of electronic and thermal Free Energies -1503.472257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5774 1.4035 -0.0001 5.7513

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5259 -83.9043 -99.8158 1.5749 -0.0015 0.0009

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