GENERAL INFO

Title: 000011960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 2 N 2 O 1
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: -1565.84460477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7901 -0.4491 1.0311 1.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7767 -113.5125 -103.8396 -1.1050 2.6899 -5.3403

JOB |

Energies

Energy Value Units
SCF Done: -1565.84461790 Eh
Zero-point correction 0.172120 Eh
Thermal correction to Energy 0.186514 Eh
Thermal correction to Enthalpy 0.187459 Eh
Thermal correction to Gibbs Free Energy 0.128498 Eh
Sum of electronic and zero-point Energies -1565.672498 Eh
Sum of electronic and thermal Energies -1565.658104 Eh
Sum of electronic and thermal Enthalpies -1565.657159 Eh
Sum of electronic and thermal Free Energies -1565.716120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7999 -1.1172 -0.0047 1.3741

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8281 -101.5235 -115.8808 -2.7554 -0.0139 -0.0297

Report data Creative Commons License
This HTML file Creative Commons License