GENERAL INFO

Title: 000139612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: F 2 I 1 P 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: -552.142324460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3009 0.0001 2.1759 2.1966

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6256 -46.9390 -42.7112 -0.0002 1.8522 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -552.142281068 Eh
Zero-point correction 0.005235 Eh
Thermal correction to Energy 0.010424 Eh
Thermal correction to Enthalpy 0.011368 Eh
Thermal correction to Gibbs Free Energy -0.025913 Eh
Sum of electronic and zero-point Energies -552.137046 Eh
Sum of electronic and thermal Energies -552.131857 Eh
Sum of electronic and thermal Enthalpies -552.130913 Eh
Sum of electronic and thermal Free Energies -552.168194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1394 0.0000 2.1921 2.1966

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6552 -46.9390 -43.2669 -0.0001 4.3250 0.0000

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