GENERAL INFO

Title: 000035300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 2 N 4
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: -1638.20442422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3655 0.5291 -0.1627 5.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8867 -116.3751 -126.7211 -1.2874 -0.1440 -0.9570

JOB |

Energies

Energy Value Units
SCF Done: -1638.20440541 Eh
Zero-point correction 0.186246 Eh
Thermal correction to Energy 0.201345 Eh
Thermal correction to Enthalpy 0.202290 Eh
Thermal correction to Gibbs Free Energy 0.141669 Eh
Sum of electronic and zero-point Energies -1638.018159 Eh
Sum of electronic and thermal Energies -1638.003060 Eh
Sum of electronic and thermal Enthalpies -1638.002116 Eh
Sum of electronic and thermal Free Energies -1638.062736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3669 -0.5393 -0.0034 5.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3284 -116.2858 -126.7979 1.6220 -0.0073 -0.0333

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