GENERAL INFO

Title: 000012694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 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: -1127.69062285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3227 -0.0011 4.9149 5.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4953 -50.7730 -47.5443 -0.0018 5.2315 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1127.69063641 Eh
Zero-point correction 0.054615 Eh
Thermal correction to Energy 0.060478 Eh
Thermal correction to Enthalpy 0.061422 Eh
Thermal correction to Gibbs Free Energy 0.023883 Eh
Sum of electronic and zero-point Energies -1127.636022 Eh
Sum of electronic and thermal Energies -1127.630158 Eh
Sum of electronic and thermal Enthalpies -1127.629214 Eh
Sum of electronic and thermal Free Energies -1127.666753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5032 -0.0003 -4.8255 5.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0994 -50.7730 -48.3728 -0.0007 -6.9286 0.0007

Report data Creative Commons License
This HTML file Creative Commons License