GENERAL INFO

Title: 000246026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12Cl2N4
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: -1602.56319346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2648 2.7703 -0.5681 4.3192

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4355 -108.4557 -113.2283 -6.9240 -16.3137 -5.7145

JOB |

Energies

Energy Value Units
SCF Done: -1602.56317338 Eh
Zero-point correction 0.224649 Eh
Thermal correction to Energy 0.241667 Eh
Thermal correction to Enthalpy 0.242611 Eh
Thermal correction to Gibbs Free Energy 0.176191 Eh
Sum of electronic and zero-point Energies -1602.338524 Eh
Sum of electronic and thermal Energies -1602.321506 Eh
Sum of electronic and thermal Enthalpies -1602.320562 Eh
Sum of electronic and thermal Free Energies -1602.386983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5595 2.1699 -1.1292 4.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4880 -107.3905 -110.6958 -7.5193 -15.4569 -4.1251

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