GENERAL INFO

Title: 000067721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 F 5 I 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: -625.570009426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9844 2.2082 0.0145 2.4177

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0817 -64.6486 -66.4963 -1.6873 -0.0151 0.0128

JOB |

Energies

Energy Value Units
SCF Done: -625.569996167 Eh
Zero-point correction 0.051375 Eh
Thermal correction to Energy 0.060781 Eh
Thermal correction to Enthalpy 0.061725 Eh
Thermal correction to Gibbs Free Energy 0.014091 Eh
Sum of electronic and zero-point Energies -625.518621 Eh
Sum of electronic and thermal Energies -625.509215 Eh
Sum of electronic and thermal Enthalpies -625.508271 Eh
Sum of electronic and thermal Free Energies -625.555906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1538 -2.1250 0.0027 2.4180

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7670 -65.1020 -66.4965 -1.1414 0.0047 -0.0028

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