GENERAL INFO

Title: 000059104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 1 F 6 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: -1482.73512399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1885 -0.4218 -2.3910 3.2687

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9938 -108.3384 -108.6084 -2.1015 4.9472 3.3199

JOB |

Energies

Energy Value Units
SCF Done: -1482.73504426 Eh
Zero-point correction 0.191002 Eh
Thermal correction to Energy 0.209847 Eh
Thermal correction to Enthalpy 0.210791 Eh
Thermal correction to Gibbs Free Energy 0.142582 Eh
Sum of electronic and zero-point Energies -1482.544043 Eh
Sum of electronic and thermal Energies -1482.525197 Eh
Sum of electronic and thermal Enthalpies -1482.524253 Eh
Sum of electronic and thermal Free Energies -1482.592462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3000 0.3622 -2.2942 3.2687

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2526 -110.4002 -106.4959 -3.5617 4.4202 2.7673

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