GENERAL INFO

Title: 000056776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36267
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: -1455.35194649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9825 0.9427 0.0001 1.3616

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7758 -100.9669 -103.6987 -5.0317 0.0002 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1455.35192729 Eh
Zero-point correction 0.141851 Eh
Thermal correction to Energy 0.153292 Eh
Thermal correction to Enthalpy 0.154236 Eh
Thermal correction to Gibbs Free Energy 0.103609 Eh
Sum of electronic and zero-point Energies -1455.210077 Eh
Sum of electronic and thermal Energies -1455.198635 Eh
Sum of electronic and thermal Enthalpies -1455.197691 Eh
Sum of electronic and thermal Free Energies -1455.248318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2006 0.6426 0.0001 1.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1627 -97.1136 -103.6982 -9.2631 0.0003 -0.0002

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