GENERAL INFO

Title: 000102392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 1 F 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: -1276.13707532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4775 1.9664 3.0664 3.6739

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0644 -114.8133 -111.7915 3.6004 1.7520 9.6000

JOB |

Energies

Energy Value Units
SCF Done: -1276.13712024 Eh
Zero-point correction 0.241243 Eh
Thermal correction to Energy 0.258227 Eh
Thermal correction to Enthalpy 0.259171 Eh
Thermal correction to Gibbs Free Energy 0.194426 Eh
Sum of electronic and zero-point Energies -1275.895877 Eh
Sum of electronic and thermal Energies -1275.878893 Eh
Sum of electronic and thermal Enthalpies -1275.877949 Eh
Sum of electronic and thermal Free Energies -1275.942694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4859 -2.1667 2.9277 3.6745

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7613 -115.7030 -112.8017 5.3737 0.0582 -9.7515

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