GENERAL INFO

Title: 000293563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7ClF6O2
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: -1631.60400392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2544 -3.3648 1.5584 8.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6005 -119.0541 -126.5626 5.4509 -4.4456 -0.9496

JOB |

Energies

Energy Value Units
SCF Done: -1631.60399771 Eh
Zero-point correction 0.163874 Eh
Thermal correction to Energy 0.182524 Eh
Thermal correction to Enthalpy 0.183468 Eh
Thermal correction to Gibbs Free Energy 0.114361 Eh
Sum of electronic and zero-point Energies -1631.440124 Eh
Sum of electronic and thermal Energies -1631.421473 Eh
Sum of electronic and thermal Enthalpies -1631.420529 Eh
Sum of electronic and thermal Free Energies -1631.489637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6382 4.6362 0.9063 8.1475

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6674 -115.8847 -126.3397 7.8342 3.8615 0.2205

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