GENERAL INFO

Title: 000018074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 I 1 N 1 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: -979.273812867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0141 1.4611 0.6475 8.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9875 -130.4418 -138.4618 -3.1242 13.3936 0.7809

JOB |

Energies

Energy Value Units
SCF Done: -979.273827243 Eh
Zero-point correction 0.190479 Eh
Thermal correction to Energy 0.208910 Eh
Thermal correction to Enthalpy 0.209854 Eh
Thermal correction to Gibbs Free Energy 0.139179 Eh
Sum of electronic and zero-point Energies -979.083348 Eh
Sum of electronic and thermal Energies -979.064917 Eh
Sum of electronic and thermal Enthalpies -979.063973 Eh
Sum of electronic and thermal Free Energies -979.134648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0952 0.5522 -0.9707 8.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4412 -128.2477 -137.1189 7.6866 -13.6635 -3.5311

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