GENERAL INFO

Title: 000177076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Cl 3 F 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: -2018.43734384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4895 -0.5503 2.0059 2.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5648 -133.3188 -115.3574 -4.3855 5.2014 -3.3563

JOB |

Energies

Energy Value Units
SCF Done: -2018.43739156 Eh
Zero-point correction 0.197573 Eh
Thermal correction to Energy 0.214053 Eh
Thermal correction to Enthalpy 0.214998 Eh
Thermal correction to Gibbs Free Energy 0.150116 Eh
Sum of electronic and zero-point Energies -2018.239818 Eh
Sum of electronic and thermal Energies -2018.223338 Eh
Sum of electronic and thermal Enthalpies -2018.222394 Eh
Sum of electronic and thermal Free Energies -2018.287275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4402 0.6585 2.0095 2.5585

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7367 -132.8456 -115.2834 -4.4227 -4.6534 4.2963

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