GENERAL INFO

Title: 000243059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10Cl2N4
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: -1563.31418562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5425 2.2006 -0.2187 2.6962

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4227 -93.2828 -117.6442 -2.6863 0.7518 -1.4790

JOB |

Energies

Energy Value Units
SCF Done: -1563.31416717 Eh
Zero-point correction 0.196145 Eh
Thermal correction to Energy 0.211935 Eh
Thermal correction to Enthalpy 0.212879 Eh
Thermal correction to Gibbs Free Energy 0.151454 Eh
Sum of electronic and zero-point Energies -1563.118022 Eh
Sum of electronic and thermal Energies -1563.102232 Eh
Sum of electronic and thermal Enthalpies -1563.101288 Eh
Sum of electronic and thermal Free Energies -1563.162714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5894 2.1777 0.0160 2.6961

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4800 -92.1084 -117.7107 1.5180 -0.0092 0.0257

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