GENERAL INFO

Title: 000068832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 Cl 2 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: -1769.52994312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8801 -4.4185 0.2371 4.8077

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8359 -151.8840 -131.8596 -29.9285 3.7172 -3.7662

JOB |

Energies

Energy Value Units
SCF Done: -1769.52990952 Eh
Zero-point correction 0.212360 Eh
Thermal correction to Energy 0.229651 Eh
Thermal correction to Enthalpy 0.230595 Eh
Thermal correction to Gibbs Free Energy 0.165924 Eh
Sum of electronic and zero-point Energies -1769.317549 Eh
Sum of electronic and thermal Energies -1769.300258 Eh
Sum of electronic and thermal Enthalpies -1769.299314 Eh
Sum of electronic and thermal Free Energies -1769.363985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4056 4.0822 -0.8117 4.8073

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4431 -143.9155 -134.4932 -31.4456 4.0962 8.6230

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