GENERAL INFO

Title: 000043255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29382
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: -1455.35182591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5372 1.6094 -0.0002 1.6967

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2292 -91.4520 -103.6750 12.7029 0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1455.35185021 Eh
Zero-point correction 0.141713 Eh
Thermal correction to Energy 0.153157 Eh
Thermal correction to Enthalpy 0.154101 Eh
Thermal correction to Gibbs Free Energy 0.103344 Eh
Sum of electronic and zero-point Energies -1455.210137 Eh
Sum of electronic and thermal Energies -1455.198693 Eh
Sum of electronic and thermal Enthalpies -1455.197749 Eh
Sum of electronic and thermal Free Energies -1455.248506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2829 1.6730 0.0002 1.6968

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8410 -87.5131 -103.6752 -10.9057 0.0002 0.0000

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