GENERAL INFO

Title: 000125205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 6 I 2 N 2
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: -630.487907785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.4552 -0.0001 1.4552

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3483 -118.2033 -132.4460 -0.0003 0.0004 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -630.487907784 Eh
Zero-point correction 0.150115 Eh
Thermal correction to Energy 0.164407 Eh
Thermal correction to Enthalpy 0.165351 Eh
Thermal correction to Gibbs Free Energy 0.105202 Eh
Sum of electronic and zero-point Energies -630.337793 Eh
Sum of electronic and thermal Energies -630.323501 Eh
Sum of electronic and thermal Enthalpies -630.322557 Eh
Sum of electronic and thermal Free Energies -630.382705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.4552 0.0001 1.4552

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3483 -118.1090 -132.4460 0.0004 0.0004 -0.0010

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