GENERAL INFO

Title: 000057996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 6 Cl 1 F 6 N 1 O 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: -1760.75261391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0078 6.0507 -0.6399 6.0844

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6132 -130.3596 -130.9945 12.9174 -5.1533 -0.9808

JOB |

Energies

Energy Value Units
SCF Done: -1760.75260084 Eh
Zero-point correction 0.161280 Eh
Thermal correction to Energy 0.181631 Eh
Thermal correction to Enthalpy 0.182575 Eh
Thermal correction to Gibbs Free Energy 0.109690 Eh
Sum of electronic and zero-point Energies -1760.591321 Eh
Sum of electronic and thermal Energies -1760.570970 Eh
Sum of electronic and thermal Enthalpies -1760.570025 Eh
Sum of electronic and thermal Free Energies -1760.642911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1802 6.0738 -0.3118 6.0845

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7752 -130.5964 -130.9463 16.1402 -4.3535 -1.7657

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