GENERAL INFO

Title: 000034932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 8 Cl 5 N 5
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: -3148.94222542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1798 -0.2725 0.6635 3.2597

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7359 -196.0791 -180.5890 -17.2102 -2.9650 2.7361

JOB |

Energies

Energy Value Units
SCF Done: -3148.94217170 Eh
Zero-point correction 0.207623 Eh
Thermal correction to Energy 0.229951 Eh
Thermal correction to Enthalpy 0.230896 Eh
Thermal correction to Gibbs Free Energy 0.151798 Eh
Sum of electronic and zero-point Energies -3148.734548 Eh
Sum of electronic and thermal Energies -3148.712220 Eh
Sum of electronic and thermal Enthalpies -3148.711276 Eh
Sum of electronic and thermal Free Energies -3148.790374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0105 1.0722 -0.6391 3.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0266 -202.6219 -180.7120 8.8387 3.4689 1.8223

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