GENERAL INFO

Title: 000212196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16I2N2O2
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: -786.746015809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3169 -3.9712 1.7533 4.3526

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1477 -150.3375 -145.0089 -19.6621 0.6089 -3.3337

JOB |

Energies

Energy Value Units
SCF Done: -786.746182654 Eh
Zero-point correction 0.265627 Eh
Thermal correction to Energy 0.287666 Eh
Thermal correction to Enthalpy 0.288610 Eh
Thermal correction to Gibbs Free Energy 0.209080 Eh
Sum of electronic and zero-point Energies -786.480556 Eh
Sum of electronic and thermal Energies -786.458517 Eh
Sum of electronic and thermal Enthalpies -786.457573 Eh
Sum of electronic and thermal Free Energies -786.537103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8109 4.1815 -0.8979 4.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2911 -150.8139 -147.5061 -16.1116 16.3995 7.9125

Report data Creative Commons License
This HTML file Creative Commons License