GENERAL INFO

Title: 000042574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 14 Cl 2 I 2 N 2 O 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: -2048.05887057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8974 -0.0571 -3.7231 3.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.5390 -233.7469 -217.0957 -10.7895 -10.3552 8.9521

JOB |

Energies

Energy Value Units
SCF Done: -2048.05891140 Eh
Zero-point correction 0.300640 Eh
Thermal correction to Energy 0.329340 Eh
Thermal correction to Enthalpy 0.330284 Eh
Thermal correction to Gibbs Free Energy 0.232884 Eh
Sum of electronic and zero-point Energies -2047.758272 Eh
Sum of electronic and thermal Energies -2047.729572 Eh
Sum of electronic and thermal Enthalpies -2047.728628 Eh
Sum of electronic and thermal Free Energies -2047.826028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9705 3.4547 1.3395 3.8303

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.6236 -214.7077 -238.4033 7.6494 -8.8947 -1.8097

Report data Creative Commons License
This HTML file Creative Commons License