GENERAL INFO

Title: 000189883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 2 N 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: -1565.95019673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4924 3.8661 -0.0001 4.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1937 -103.7183 -115.0751 -9.8670 0.0008 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1565.95016906 Eh
Zero-point correction 0.175453 Eh
Thermal correction to Energy 0.189553 Eh
Thermal correction to Enthalpy 0.190498 Eh
Thermal correction to Gibbs Free Energy 0.134116 Eh
Sum of electronic and zero-point Energies -1565.774716 Eh
Sum of electronic and thermal Energies -1565.760616 Eh
Sum of electronic and thermal Enthalpies -1565.759671 Eh
Sum of electronic and thermal Free Energies -1565.816053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7183 -3.7108 0.0001 4.5999

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1811 -103.6816 -115.0747 12.6128 -0.0009 -0.0009

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