GENERAL INFO

Title: 000052941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 I 2 N 3
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: -687.037709342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.9628 0.0054 3.9628

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1550 -123.2651 -142.1803 0.0012 0.0213 0.0053

JOB |

Energies

Energy Value Units
SCF Done: -687.037709339 Eh
Zero-point correction 0.190957 Eh
Thermal correction to Energy 0.206830 Eh
Thermal correction to Enthalpy 0.207774 Eh
Thermal correction to Gibbs Free Energy 0.145467 Eh
Sum of electronic and zero-point Energies -686.846752 Eh
Sum of electronic and thermal Energies -686.830880 Eh
Sum of electronic and thermal Enthalpies -686.829936 Eh
Sum of electronic and thermal Free Energies -686.892242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 3.9628 -0.0054 3.9628

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1550 -112.9353 -142.1803 -0.0001 -0.0214 -0.0008

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