GENERAL INFO

Title: 000082692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 I 1 N 2 O 4
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: -921.418351891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9922 -6.7619 -0.5082 8.4204

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5230 -119.7222 -134.4471 13.8125 1.7869 3.0048

JOB |

Energies

Energy Value Units
SCF Done: -921.418358321 Eh
Zero-point correction 0.198792 Eh
Thermal correction to Energy 0.216089 Eh
Thermal correction to Enthalpy 0.217034 Eh
Thermal correction to Gibbs Free Energy 0.149514 Eh
Sum of electronic and zero-point Energies -921.219567 Eh
Sum of electronic and thermal Energies -921.202269 Eh
Sum of electronic and thermal Enthalpies -921.201325 Eh
Sum of electronic and thermal Free Energies -921.268844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7413 6.9550 0.2247 8.4204

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3486 -119.0691 -134.5996 -27.3125 -1.3981 2.7697

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