GENERAL INFO

Title: 000276096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4F4I2
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: -574.033809193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1749 0.0209 0.0007 4.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7864 -78.8283 -87.3692 -0.0049 -0.0017 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -574.033809443 Eh
Zero-point correction 0.032068 Eh
Thermal correction to Energy 0.042295 Eh
Thermal correction to Enthalpy 0.043239 Eh
Thermal correction to Gibbs Free Energy -0.007752 Eh
Sum of electronic and zero-point Energies -574.001741 Eh
Sum of electronic and thermal Energies -573.991514 Eh
Sum of electronic and thermal Enthalpies -573.990570 Eh
Sum of electronic and thermal Free Energies -574.041561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -4.1750 -0.0007 4.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8284 -87.9965 -87.3692 0.0008 0.0002 -0.0001

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