GENERAL INFO

Title: 000181349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 Cl 1 F 6 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: -1631.63225289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1521 -2.7878 0.1570 3.0205

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8647 -117.7966 -116.6059 -1.1183 -0.7934 -1.4153

JOB |

Energies

Energy Value Units
SCF Done: -1631.63220473 Eh
Zero-point correction 0.165047 Eh
Thermal correction to Energy 0.183812 Eh
Thermal correction to Enthalpy 0.184756 Eh
Thermal correction to Gibbs Free Energy 0.116083 Eh
Sum of electronic and zero-point Energies -1631.467157 Eh
Sum of electronic and thermal Energies -1631.448393 Eh
Sum of electronic and thermal Enthalpies -1631.447449 Eh
Sum of electronic and thermal Free Energies -1631.516122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1074 2.7209 0.7027 3.0205

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2219 -117.8270 -116.1369 -1.8509 0.2027 1.0814

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