GENERAL INFO

Title: 000074434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Cl 1 F 3 N 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: -1293.23365288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5917 2.4355 0.4479 8.9415

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1822 -105.7384 -106.9161 6.7539 0.9395 0.1890

JOB |

Energies

Energy Value Units
SCF Done: -1293.23366838 Eh
Zero-point correction 0.192024 Eh
Thermal correction to Energy 0.208048 Eh
Thermal correction to Enthalpy 0.208992 Eh
Thermal correction to Gibbs Free Energy 0.147938 Eh
Sum of electronic and zero-point Energies -1293.041645 Eh
Sum of electronic and thermal Energies -1293.025620 Eh
Sum of electronic and thermal Enthalpies -1293.024676 Eh
Sum of electronic and thermal Free Energies -1293.085730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4627 2.8556 -0.4267 8.9417

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8773 -106.1319 -106.9165 -6.0044 1.0108 -0.1512

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