GENERAL INFO

Title: 000150897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 2 N 1 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: -1359.57642409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8437 1.9041 -0.8710 4.3770

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9169 -85.3428 -84.6267 2.3463 -2.9730 -1.9546

JOB |

Energies

Energy Value Units
SCF Done: -1359.57640425 Eh
Zero-point correction 0.155394 Eh
Thermal correction to Energy 0.168072 Eh
Thermal correction to Enthalpy 0.169016 Eh
Thermal correction to Gibbs Free Energy 0.114901 Eh
Sum of electronic and zero-point Energies -1359.421010 Eh
Sum of electronic and thermal Energies -1359.408332 Eh
Sum of electronic and thermal Enthalpies -1359.407388 Eh
Sum of electronic and thermal Free Energies -1359.461504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8517 -2.0226 0.4834 4.3772

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2267 -84.0414 -85.2709 -4.3609 2.1253 -1.8880

Report data Creative Commons License
This HTML file Creative Commons License