GENERAL INFO

Title: 000274966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10Cl2N2O2
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: -1756.49785909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5195 2.2761 0.0015 6.9054

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0649 -141.8967 -137.7585 -25.7341 -0.0194 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -1756.49783436 Eh
Zero-point correction 0.218077 Eh
Thermal correction to Energy 0.235471 Eh
Thermal correction to Enthalpy 0.236415 Eh
Thermal correction to Gibbs Free Energy 0.171554 Eh
Sum of electronic and zero-point Energies -1756.279757 Eh
Sum of electronic and thermal Energies -1756.262363 Eh
Sum of electronic and thermal Enthalpies -1756.261419 Eh
Sum of electronic and thermal Free Energies -1756.326280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6646 1.8061 0.0002 6.9050

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9670 -144.8934 -137.7583 26.6977 0.0011 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License