GENERAL INFO

Title: 000107141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 1 Cl 1 F 16 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: -2549.40911647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6093 1.4469 -0.0282 2.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3349 -158.1138 -170.5271 15.0549 7.4167 3.5512

JOB |

Energies

Energy Value Units
SCF Done: -2549.40913139 Eh
Zero-point correction 0.110468 Eh
Thermal correction to Energy 0.138507 Eh
Thermal correction to Enthalpy 0.139452 Eh
Thermal correction to Gibbs Free Energy 0.051259 Eh
Sum of electronic and zero-point Energies -2549.298663 Eh
Sum of electronic and thermal Energies -2549.270624 Eh
Sum of electronic and thermal Enthalpies -2549.269680 Eh
Sum of electronic and thermal Free Energies -2549.357872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6334 -1.2349 0.7009 2.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4059 -164.6019 -164.3211 9.3075 -14.2799 -6.9936

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