GENERAL INFO

Title: 000153427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 6 I 2 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: -969.148380663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0023 -0.0129 0.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8185 -162.8308 -156.9897 7.3810 0.0295 0.0685

JOB |

Energies

Energy Value Units
SCF Done: -969.148337925 Eh
Zero-point correction 0.173252 Eh
Thermal correction to Energy 0.191279 Eh
Thermal correction to Enthalpy 0.192223 Eh
Thermal correction to Gibbs Free Energy 0.124932 Eh
Sum of electronic and zero-point Energies -968.975086 Eh
Sum of electronic and thermal Energies -968.957059 Eh
Sum of electronic and thermal Enthalpies -968.956114 Eh
Sum of electronic and thermal Free Energies -969.023406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0022 -0.0129 0.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1437 -162.5054 -156.9885 7.6329 -0.0027 0.0831

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