GENERAL INFO

Title: 000134154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 F 3 I 3 N 3 O 5
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: -1564.83989364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6447 5.4506 2.6142 6.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1056 -228.9627 -228.1618 -30.4641 -21.5037 5.0186

JOB |

Energies

Energy Value Units
SCF Done: -1564.83988498 Eh
Zero-point correction 0.265275 Eh
Thermal correction to Energy 0.297759 Eh
Thermal correction to Enthalpy 0.298703 Eh
Thermal correction to Gibbs Free Energy 0.191078 Eh
Sum of electronic and zero-point Energies -1564.574610 Eh
Sum of electronic and thermal Energies -1564.542126 Eh
Sum of electronic and thermal Enthalpies -1564.541182 Eh
Sum of electronic and thermal Free Energies -1564.648807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5937 -5.9428 -2.3844 6.5986

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.6606 -242.9642 -221.6484 27.4008 27.9624 2.6357

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