GENERAL INFO

Title: 000030404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 2 N 1 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: -1663.08347739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9889 -3.8934 0.9590 5.6559

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7843 -119.5939 -125.6654 8.6962 -2.8803 -4.4457

JOB |

Energies

Energy Value Units
SCF Done: -1663.08347966 Eh
Zero-point correction 0.196001 Eh
Thermal correction to Energy 0.211598 Eh
Thermal correction to Enthalpy 0.212542 Eh
Thermal correction to Gibbs Free Energy 0.151407 Eh
Sum of electronic and zero-point Energies -1662.887478 Eh
Sum of electronic and thermal Energies -1662.871882 Eh
Sum of electronic and thermal Enthalpies -1662.870938 Eh
Sum of electronic and thermal Free Energies -1662.932073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1621 -3.8114 -0.3802 5.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3639 -117.2920 -126.4064 -6.0213 -1.4985 4.2841

Report data Creative Commons License
This HTML file Creative Commons License