GENERAL INFO

Title: 000266367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16I2N6
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: -1197.66171140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.5935 0.0008 0.5935

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6989 -192.1278 -213.8891 0.0113 0.3621 -0.0461

JOB |

Energies

Energy Value Units
SCF Done: -1197.66171570 Eh
Zero-point correction 0.332986 Eh
Thermal correction to Energy 0.359388 Eh
Thermal correction to Enthalpy 0.360332 Eh
Thermal correction to Gibbs Free Energy 0.268097 Eh
Sum of electronic and zero-point Energies -1197.328729 Eh
Sum of electronic and thermal Energies -1197.302328 Eh
Sum of electronic and thermal Enthalpies -1197.301384 Eh
Sum of electronic and thermal Free Energies -1197.393619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.5934 -0.0001 0.5934

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6806 -190.8769 -213.9071 0.0028 -0.1407 0.0126

Report data Creative Commons License
This HTML file Creative Commons License