GENERAL INFO

Title: 000187591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 2 Cl 5 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: -3369.64345060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6020 -0.0103 -2.0726 2.1582

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5971 -177.6192 -163.8640 -0.0187 -2.7870 0.0515

JOB |

Energies

Energy Value Units
SCF Done: -3369.64344928 Eh
Zero-point correction 0.119778 Eh
Thermal correction to Energy 0.142856 Eh
Thermal correction to Enthalpy 0.143800 Eh
Thermal correction to Gibbs Free Energy 0.062688 Eh
Sum of electronic and zero-point Energies -3369.523671 Eh
Sum of electronic and thermal Energies -3369.500594 Eh
Sum of electronic and thermal Enthalpies -3369.499649 Eh
Sum of electronic and thermal Free Energies -3369.580761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5933 0.0071 2.0751 2.1582

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4132 -177.6192 -163.7779 0.0143 4.3096 0.0481

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