GENERAL INFO

Title: 000123822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 14 I 1 N 1 O 6
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: -1362.61254773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2303 -2.0829 -7.2351 7.5325

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4743 -167.6535 -206.2601 7.2105 6.8537 -4.8670

JOB |

Energies

Energy Value Units
SCF Done: -1362.61245747 Eh
Zero-point correction 0.310152 Eh
Thermal correction to Energy 0.335548 Eh
Thermal correction to Enthalpy 0.336492 Eh
Thermal correction to Gibbs Free Energy 0.251123 Eh
Sum of electronic and zero-point Energies -1362.302305 Eh
Sum of electronic and thermal Energies -1362.276910 Eh
Sum of electronic and thermal Enthalpies -1362.275965 Eh
Sum of electronic and thermal Free Energies -1362.361335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5409 1.5621 -7.2057 7.5324

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2379 -166.1102 -212.0123 4.0207 10.6102 2.8082

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