GENERAL INFO

Title: 000056780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 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: -1455.34765444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1621 2.6439 0.0002 4.1218

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6669 -91.1849 -103.7123 -4.3173 0.0000 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1455.34767835 Eh
Zero-point correction 0.141887 Eh
Thermal correction to Energy 0.153304 Eh
Thermal correction to Enthalpy 0.154248 Eh
Thermal correction to Gibbs Free Energy 0.103689 Eh
Sum of electronic and zero-point Energies -1455.205791 Eh
Sum of electronic and thermal Energies -1455.194374 Eh
Sum of electronic and thermal Enthalpies -1455.193430 Eh
Sum of electronic and thermal Free Energies -1455.243990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3085 -2.4584 0.0002 4.1219

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2342 -89.9693 -103.7122 -2.1429 -0.0002 -0.0004

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