GENERAL INFO

Title: 000176508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 F 2 I 1 N 2 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: -1008.77949860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4362 -7.0513 -1.9446 8.5547

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9561 -134.8995 -140.1943 9.8559 7.2235 -3.6375

JOB |

Energies

Energy Value Units
SCF Done: -1008.77947747 Eh
Zero-point correction 0.203203 Eh
Thermal correction to Energy 0.222033 Eh
Thermal correction to Enthalpy 0.222977 Eh
Thermal correction to Gibbs Free Energy 0.151474 Eh
Sum of electronic and zero-point Energies -1008.576275 Eh
Sum of electronic and thermal Energies -1008.557445 Eh
Sum of electronic and thermal Enthalpies -1008.556501 Eh
Sum of electronic and thermal Free Energies -1008.628003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4014 7.1503 -1.6386 8.5548

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2606 -135.8742 -139.4043 23.3083 -10.1175 3.9573

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