GENERAL INFO

Title: 000008730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8517
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: -978.346982974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6231 0.5827 0.8717 2.8249

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5448 -197.0151 -200.4707 11.4208 8.0793 -0.9298

JOB |

Energies

Energy Value Units
SCF Done: -978.346963465 Eh
Zero-point correction 0.228296 Eh
Thermal correction to Energy 0.254043 Eh
Thermal correction to Enthalpy 0.254987 Eh
Thermal correction to Gibbs Free Energy 0.162263 Eh
Sum of electronic and zero-point Energies -978.118667 Eh
Sum of electronic and thermal Energies -978.092921 Eh
Sum of electronic and thermal Enthalpies -978.091977 Eh
Sum of electronic and thermal Free Energies -978.184700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5957 0.6956 -0.8727 2.8254

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0769 -195.8216 -200.5049 -13.7479 9.2397 0.4962

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