GENERAL INFO

Title: 000080626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1472.83005497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8917 0.8074 0.0000 3.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8689 -96.5124 -97.2404 -0.4269 0.0030 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1472.83004211 Eh
Zero-point correction 0.165535 Eh
Thermal correction to Energy 0.179645 Eh
Thermal correction to Enthalpy 0.180589 Eh
Thermal correction to Gibbs Free Energy 0.122745 Eh
Sum of electronic and zero-point Energies -1472.664507 Eh
Sum of electronic and thermal Energies -1472.650397 Eh
Sum of electronic and thermal Enthalpies -1472.649453 Eh
Sum of electronic and thermal Free Energies -1472.707297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9098 0.7397 0.0000 3.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1629 -96.7721 -97.2400 -0.0655 0.0029 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License