GENERAL INFO

Title: 000187581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 5 Cl 2 F 5 O 1
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: -1991.52995785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1371 -0.0092 -2.1772 4.6751

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5994 -140.8598 -129.4081 0.0761 -1.0147 -0.0378

JOB |

Energies

Energy Value Units
SCF Done: -1991.52995868 Eh
Zero-point correction 0.148519 Eh
Thermal correction to Energy 0.167718 Eh
Thermal correction to Enthalpy 0.168662 Eh
Thermal correction to Gibbs Free Energy 0.096686 Eh
Sum of electronic and zero-point Energies -1991.381440 Eh
Sum of electronic and thermal Energies -1991.362240 Eh
Sum of electronic and thermal Enthalpies -1991.361296 Eh
Sum of electronic and thermal Free Energies -1991.433273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1439 -0.0038 2.1643 4.6751

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8221 -140.8601 -129.3767 -0.0181 -1.3486 0.0134

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