GENERAL INFO

Title: 000033246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 4 N 2
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: -2448.74421167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1311 -0.3559 0.1765 1.1988

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3393 -133.1434 -142.2205 5.5901 -1.2634 -1.5492

JOB |

Energies

Energy Value Units
SCF Done: -2448.74425518 Eh
Zero-point correction 0.177083 Eh
Thermal correction to Energy 0.194794 Eh
Thermal correction to Enthalpy 0.195739 Eh
Thermal correction to Gibbs Free Energy 0.127573 Eh
Sum of electronic and zero-point Energies -2448.567172 Eh
Sum of electronic and thermal Energies -2448.549461 Eh
Sum of electronic and thermal Enthalpies -2448.548517 Eh
Sum of electronic and thermal Free Energies -2448.616682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1073 -0.4319 -0.1560 1.1987

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9827 -132.1893 -142.4193 -6.3839 -0.9856 0.6893

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