GENERAL INFO

Title: 000069557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 2 Cl 1 F 5
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: -1226.30856400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7788 0.0012 1.9399 2.0904

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2072 -87.3947 -75.3631 -0.0036 -4.9350 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -1226.30857523 Eh
Zero-point correction 0.076083 Eh
Thermal correction to Energy 0.087855 Eh
Thermal correction to Enthalpy 0.088799 Eh
Thermal correction to Gibbs Free Energy 0.036977 Eh
Sum of electronic and zero-point Energies -1226.232493 Eh
Sum of electronic and thermal Energies -1226.220721 Eh
Sum of electronic and thermal Enthalpies -1226.219776 Eh
Sum of electronic and thermal Free Energies -1226.271598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6490 0.0005 -1.9872 2.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1973 -87.3946 -74.4539 0.0016 -3.7069 -0.0007

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