GENERAL INFO

Title: 000087932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 4 N 6
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: -2783.88551539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6509 2.0402 0.6855 6.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4183 -170.6463 -175.0121 7.6503 0.0341 -2.5709

JOB |

Energies

Energy Value Units
SCF Done: -2783.88554725 Eh
Zero-point correction 0.256419 Eh
Thermal correction to Energy 0.280000 Eh
Thermal correction to Enthalpy 0.280944 Eh
Thermal correction to Gibbs Free Energy 0.202718 Eh
Sum of electronic and zero-point Energies -2783.629128 Eh
Sum of electronic and thermal Energies -2783.605548 Eh
Sum of electronic and thermal Enthalpies -2783.604603 Eh
Sum of electronic and thermal Free Energies -2783.682829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9250 5.6543 -0.9388 6.0463

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2765 -170.0445 -175.2980 7.1227 -2.4041 0.0711

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