GENERAL INFO

Title: 000267881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8I2N2O2
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: -781.964814752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0757 0.1081 0.0004 8.0764

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2629 -127.4561 -142.4144 -5.3547 0.0003 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -781.964866424 Eh
Zero-point correction 0.181911 Eh
Thermal correction to Energy 0.198557 Eh
Thermal correction to Enthalpy 0.199501 Eh
Thermal correction to Gibbs Free Energy 0.134429 Eh
Sum of electronic and zero-point Energies -781.782956 Eh
Sum of electronic and thermal Energies -781.766309 Eh
Sum of electronic and thermal Enthalpies -781.765365 Eh
Sum of electronic and thermal Free Energies -781.830437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0118 1.0186 0.0004 8.0763

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6406 -127.2336 -142.4155 2.0884 0.0023 0.0020

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