GENERAL INFO

Title: 000284561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H3Cl2F3INO
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: -1666.72467124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3328 -2.9292 -0.0048 3.7446

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7232 -121.7537 -120.5251 -0.1542 0.0434 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -1666.72462546 Eh
Zero-point correction 0.098350 Eh
Thermal correction to Energy 0.113892 Eh
Thermal correction to Enthalpy 0.114836 Eh
Thermal correction to Gibbs Free Energy 0.050992 Eh
Sum of electronic and zero-point Energies -1666.626275 Eh
Sum of electronic and thermal Energies -1666.610733 Eh
Sum of electronic and thermal Enthalpies -1666.609789 Eh
Sum of electronic and thermal Free Energies -1666.673633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1936 3.0346 -0.0110 3.7444

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9251 -122.3551 -120.5257 4.3932 -0.0576 -0.0015

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