GENERAL INFO

Title: 000252972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8Cl2N4
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: -1562.00118118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0117 -4.2011 0.0000 8.1739

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3670 -110.1082 -115.8887 -10.6741 -0.0027 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1562.00119131 Eh
Zero-point correction 0.171331 Eh
Thermal correction to Energy 0.186146 Eh
Thermal correction to Enthalpy 0.187090 Eh
Thermal correction to Gibbs Free Energy 0.127033 Eh
Sum of electronic and zero-point Energies -1561.829861 Eh
Sum of electronic and thermal Energies -1561.815045 Eh
Sum of electronic and thermal Enthalpies -1561.814101 Eh
Sum of electronic and thermal Free Energies -1561.874158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7686 -4.5827 0.0000 8.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5017 -113.1250 -115.8890 9.6878 -0.0022 0.0001

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