GENERAL INFO

Title: 000012923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 I 3 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: -946.725810927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0896 2.5171 0.9675 4.8986

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6550 -155.9621 -173.5927 -3.3633 -5.1135 -18.4420

JOB |

Energies

Energy Value Units
SCF Done: -946.725831104 Eh
Zero-point correction 0.241502 Eh
Thermal correction to Energy 0.266433 Eh
Thermal correction to Enthalpy 0.267377 Eh
Thermal correction to Gibbs Free Energy 0.180482 Eh
Sum of electronic and zero-point Energies -946.484329 Eh
Sum of electronic and thermal Energies -946.459398 Eh
Sum of electronic and thermal Enthalpies -946.458454 Eh
Sum of electronic and thermal Free Energies -946.545349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6382 1.0858 1.1443 4.8991

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9572 -151.4933 -176.6154 1.9010 -9.0118 -13.1761

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