GENERAL INFO

Title: 000260043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H15IN4O3
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: -1301.71795819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5712 0.8245 -3.4420 5.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3249 -195.5095 -187.3154 -28.0993 -19.0301 -1.2592

JOB |

Energies

Energy Value Units
SCF Done: -1301.71783058 Eh
Zero-point correction 0.322033 Eh
Thermal correction to Energy 0.347817 Eh
Thermal correction to Enthalpy 0.348762 Eh
Thermal correction to Gibbs Free Energy 0.260245 Eh
Sum of electronic and zero-point Energies -1301.395797 Eh
Sum of electronic and thermal Energies -1301.370013 Eh
Sum of electronic and thermal Enthalpies -1301.369069 Eh
Sum of electronic and thermal Free Energies -1301.457585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6773 -0.0695 -3.4277 5.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1888 -187.8599 -187.4321 -32.4839 -20.2509 0.1561

Report data Creative Commons License
This HTML file Creative Commons License