GENERAL INFO

Title: 000184398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 F 1 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: -883.072505330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1294 1.8273 1.5039 4.7595

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6057 -147.8630 -146.0329 -4.0429 4.1390 -8.2517

JOB |

Energies

Energy Value Units
SCF Done: -883.072528668 Eh
Zero-point correction 0.319745 Eh
Thermal correction to Energy 0.338640 Eh
Thermal correction to Enthalpy 0.339584 Eh
Thermal correction to Gibbs Free Energy 0.270974 Eh
Sum of electronic and zero-point Energies -882.752784 Eh
Sum of electronic and thermal Energies -882.733889 Eh
Sum of electronic and thermal Enthalpies -882.732944 Eh
Sum of electronic and thermal Free Energies -882.801555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5769 -0.4059 1.2393 4.7591

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8831 -150.5024 -143.5932 1.0741 6.4170 -3.5391

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