GENERAL INFO

Title: 000144099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 Cl 1 F 15 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: -2376.32095673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2408 -2.2656 -0.5136 2.3355

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1850 -159.5183 -153.7289 1.3741 4.4956 1.7988

JOB |

Energies

Energy Value Units
SCF Done: -2376.32098269 Eh
Zero-point correction 0.139690 Eh
Thermal correction to Energy 0.166547 Eh
Thermal correction to Enthalpy 0.167491 Eh
Thermal correction to Gibbs Free Energy 0.077438 Eh
Sum of electronic and zero-point Energies -2376.181293 Eh
Sum of electronic and thermal Energies -2376.154436 Eh
Sum of electronic and thermal Enthalpies -2376.153491 Eh
Sum of electronic and thermal Free Energies -2376.243545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2147 2.3255 0.0387 2.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9057 -158.4091 -154.9137 -2.7269 -4.4872 2.7479

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