GENERAL INFO

Title: 000006586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 Cl 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: -688.159734831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3095 0.5877 -0.0008 3.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7222 -40.7303 -34.7372 0.2322 -0.0004 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -688.159751462 Eh
Zero-point correction 0.050440 Eh
Thermal correction to Energy 0.056214 Eh
Thermal correction to Enthalpy 0.057158 Eh
Thermal correction to Gibbs Free Energy 0.020464 Eh
Sum of electronic and zero-point Energies -688.109311 Eh
Sum of electronic and thermal Energies -688.103538 Eh
Sum of electronic and thermal Enthalpies -688.102593 Eh
Sum of electronic and thermal Free Energies -688.139288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1946 -1.0461 -0.0001 3.3616

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7932 -40.7790 -34.7370 -1.2285 0.0010 -0.0021

Report data Creative Commons License
This HTML file Creative Commons License