GENERAL INFO

Title: 000272510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12Cl2N4
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: -1640.58137898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7207 -4.1838 1.7592 4.8538

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9076 -116.2752 -121.3984 -3.5470 5.7157 1.2024

JOB |

Energies

Energy Value Units
SCF Done: -1640.58132659 Eh
Zero-point correction 0.230174 Eh
Thermal correction to Energy 0.247173 Eh
Thermal correction to Enthalpy 0.248118 Eh
Thermal correction to Gibbs Free Energy 0.183051 Eh
Sum of electronic and zero-point Energies -1640.351153 Eh
Sum of electronic and thermal Energies -1640.334153 Eh
Sum of electronic and thermal Enthalpies -1640.333209 Eh
Sum of electronic and thermal Free Energies -1640.398276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4549 -4.5668 -0.7678 4.8541

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1139 -115.4064 -120.3551 0.6288 4.0614 -1.5477

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