GENERAL INFO

Title: 000187216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -1456.53951796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6310 0.1682 -1.6136 2.3005

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7717 -95.0340 -101.9613 3.3926 1.8718 1.4984

JOB |

Energies

Energy Value Units
SCF Done: -1456.53952661 Eh
Zero-point correction 0.162428 Eh
Thermal correction to Energy 0.175344 Eh
Thermal correction to Enthalpy 0.176289 Eh
Thermal correction to Gibbs Free Energy 0.121679 Eh
Sum of electronic and zero-point Energies -1456.377099 Eh
Sum of electronic and thermal Energies -1456.364182 Eh
Sum of electronic and thermal Enthalpies -1456.363238 Eh
Sum of electronic and thermal Free Energies -1456.417848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4675 -0.9227 1.5120 2.3003

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1604 -94.1310 -101.0159 -4.3002 0.6976 2.0116

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