GENERAL INFO

Title: 000155364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Cl 2 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: -1301.90005969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3569 0.1867 0.0001 2.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1947 -73.4882 -79.4246 -0.3200 0.0004 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1301.90006038 Eh
Zero-point correction 0.095850 Eh
Thermal correction to Energy 0.104610 Eh
Thermal correction to Enthalpy 0.105555 Eh
Thermal correction to Gibbs Free Energy 0.060980 Eh
Sum of electronic and zero-point Energies -1301.804211 Eh
Sum of electronic and thermal Energies -1301.795450 Eh
Sum of electronic and thermal Enthalpies -1301.794506 Eh
Sum of electronic and thermal Free Energies -1301.839081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3532 0.2294 0.0001 2.3644

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5423 -73.5499 -79.4247 -0.3938 0.0004 0.0009

Report data Creative Commons License
This HTML file Creative Commons License