GENERAL INFO

Title: 000067736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 F 33 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: -3912.14109644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6859 0.1553 -0.9825 1.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.3324 -302.1452 -300.5340 -2.4210 11.0719 0.2367

JOB |

Energies

Energy Value Units
SCF Done: -3912.14103889 Eh
Zero-point correction 0.175338 Eh
Thermal correction to Energy 0.226005 Eh
Thermal correction to Enthalpy 0.226949 Eh
Thermal correction to Gibbs Free Energy 0.086505 Eh
Sum of electronic and zero-point Energies -3911.965701 Eh
Sum of electronic and thermal Energies -3911.915034 Eh
Sum of electronic and thermal Enthalpies -3911.914090 Eh
Sum of electronic and thermal Free Energies -3912.054534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6958 -0.2556 -0.9446 1.9578

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.1582 -302.1190 -300.8172 -3.4482 -9.5679 -0.0358

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