GENERAL INFO

Title: 000219434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7Cl2NO2
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: -1281.34365950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9655 3.9671 -1.6373 4.3989

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5954 -69.5725 -69.2409 -6.8605 1.3516 4.2026

JOB |

Energies

Energy Value Units
SCF Done: -1281.34368722 Eh
Zero-point correction 0.113637 Eh
Thermal correction to Energy 0.124407 Eh
Thermal correction to Enthalpy 0.125351 Eh
Thermal correction to Gibbs Free Energy 0.075373 Eh
Sum of electronic and zero-point Energies -1281.230050 Eh
Sum of electronic and thermal Energies -1281.219280 Eh
Sum of electronic and thermal Enthalpies -1281.218336 Eh
Sum of electronic and thermal Free Energies -1281.268314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8706 4.2096 -0.9347 4.3991

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6528 -71.0696 -67.6127 -9.6247 0.3475 2.9390

Report data Creative Commons License
This HTML file Creative Commons License