GENERAL INFO

Title: 000005819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 I 4 N 1 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: -978.344486162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8837 -1.8518 0.8406 2.7720

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9467 -204.4084 -197.3821 8.1101 -10.3529 -4.1031

JOB |

Energies

Energy Value Units
SCF Done: -978.344447058 Eh
Zero-point correction 0.227871 Eh
Thermal correction to Energy 0.253769 Eh
Thermal correction to Enthalpy 0.254714 Eh
Thermal correction to Gibbs Free Energy 0.161409 Eh
Sum of electronic and zero-point Energies -978.116576 Eh
Sum of electronic and thermal Energies -978.090678 Eh
Sum of electronic and thermal Enthalpies -978.089733 Eh
Sum of electronic and thermal Free Energies -978.183038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0888 -1.6708 -0.7321 2.7733

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0873 -205.8018 -198.1460 -6.5005 -10.6401 3.0685

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