GENERAL INFO

Title: 000288053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4Cl2IN
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: -1216.77897783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4899 3.1270 -0.0027 4.6859

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5997 -81.8694 -90.5993 -3.3180 0.0102 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -1216.77896869 Eh
Zero-point correction 0.085856 Eh
Thermal correction to Energy 0.095858 Eh
Thermal correction to Enthalpy 0.096802 Eh
Thermal correction to Gibbs Free Energy 0.048328 Eh
Sum of electronic and zero-point Energies -1216.693112 Eh
Sum of electronic and thermal Energies -1216.683111 Eh
Sum of electronic and thermal Enthalpies -1216.682167 Eh
Sum of electronic and thermal Free Energies -1216.730640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8232 3.7399 -0.0027 4.6859

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0236 -77.4975 -90.5993 -9.5606 0.0126 -0.0056

Report data Creative Commons License
This HTML file Creative Commons License