GENERAL INFO

Title: 000124586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 F 12 I 1 O 2
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: -1975.43585169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8275 1.6392 0.4377 4.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.3139 -170.9275 -201.7779 -8.7507 0.7756 -0.9354

JOB |

Energies

Energy Value Units
SCF Done: -1975.43584139 Eh
Zero-point correction 0.271875 Eh
Thermal correction to Energy 0.303949 Eh
Thermal correction to Enthalpy 0.304893 Eh
Thermal correction to Gibbs Free Energy 0.207122 Eh
Sum of electronic and zero-point Energies -1975.163966 Eh
Sum of electronic and thermal Energies -1975.131892 Eh
Sum of electronic and thermal Enthalpies -1975.130948 Eh
Sum of electronic and thermal Free Energies -1975.228720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7842 1.7414 0.4186 4.1866

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.9755 -169.8445 -201.7375 -8.1202 0.9992 -0.9122

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