GENERAL INFO

Title: 000085593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54138
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: -1986.03559887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7457 -3.2077 0.0011 3.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9524 -91.6551 -103.3992 1.4911 -0.0030 0.0078

JOB |

Energies

Energy Value Units
SCF Done: -1986.03559611 Eh
Zero-point correction 0.100609 Eh
Thermal correction to Energy 0.113144 Eh
Thermal correction to Enthalpy 0.114089 Eh
Thermal correction to Gibbs Free Energy 0.058449 Eh
Sum of electronic and zero-point Energies -1985.934987 Eh
Sum of electronic and thermal Energies -1985.922452 Eh
Sum of electronic and thermal Enthalpies -1985.921508 Eh
Sum of electronic and thermal Free Energies -1985.977147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6060 3.2370 -0.0018 3.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5011 -90.6638 -103.3990 -4.1618 -0.0015 0.0012

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