GENERAL INFO

Title: 000266258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H14Cl4N6
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: -3013.52727237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -2.5126 -0.0287 2.5127

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.1607 -207.8518 -219.5234 0.0108 0.5858 0.1311

JOB |

Energies

Energy Value Units
SCF Done: -3013.52727620 Eh
Zero-point correction 0.315328 Eh
Thermal correction to Energy 0.343608 Eh
Thermal correction to Enthalpy 0.344552 Eh
Thermal correction to Gibbs Free Energy 0.250141 Eh
Sum of electronic and zero-point Energies -3013.211948 Eh
Sum of electronic and thermal Energies -3013.183668 Eh
Sum of electronic and thermal Enthalpies -3013.182724 Eh
Sum of electronic and thermal Free Energies -3013.277135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 2.5129 -0.0020 2.5129

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.1817 -208.2224 -219.5045 0.0026 0.0324 -0.0150

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