GENERAL INFO

Title: 000178232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 Cl 1 F 9 O 2
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: -1698.32042472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3521 0.4343 -0.5555 0.7881

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2536 -103.5909 -102.8164 -1.4805 2.1139 -1.1790

JOB |

Energies

Energy Value Units
SCF Done: -1698.32041952 Eh
Zero-point correction 0.059454 Eh
Thermal correction to Energy 0.075392 Eh
Thermal correction to Enthalpy 0.076337 Eh
Thermal correction to Gibbs Free Energy 0.013975 Eh
Sum of electronic and zero-point Energies -1698.260965 Eh
Sum of electronic and thermal Energies -1698.245027 Eh
Sum of electronic and thermal Enthalpies -1698.244083 Eh
Sum of electronic and thermal Free Energies -1698.306445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4494 0.5505 -0.3410 0.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6844 -103.2927 -103.9383 -1.8281 1.2817 -0.7626

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