GENERAL INFO

Title: 000084115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Cl 3 F 3
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: -1986.03559112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0172 -0.0637 -0.0018 1.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2344 -91.5966 -103.3588 -0.7323 0.0043 0.0279

JOB |

Energies

Energy Value Units
SCF Done: -1986.03559325 Eh
Zero-point correction 0.100534 Eh
Thermal correction to Energy 0.113093 Eh
Thermal correction to Enthalpy 0.114037 Eh
Thermal correction to Gibbs Free Energy 0.059061 Eh
Sum of electronic and zero-point Energies -1985.935059 Eh
Sum of electronic and thermal Energies -1985.922500 Eh
Sum of electronic and thermal Enthalpies -1985.921556 Eh
Sum of electronic and thermal Free Energies -1985.976532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0169 0.0682 -0.0010 1.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5914 -91.5893 -103.3589 -0.5808 0.0026 0.0004

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