GENERAL INFO

Title: 000027647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -1715.48106946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8504 -0.0352 -0.7922 5.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9319 -127.3923 -127.4432 -0.7880 2.6972 -6.6972

JOB |

Energies

Energy Value Units
SCF Done: -1715.48107360 Eh
Zero-point correction 0.217799 Eh
Thermal correction to Energy 0.235209 Eh
Thermal correction to Enthalpy 0.236153 Eh
Thermal correction to Gibbs Free Energy 0.169573 Eh
Sum of electronic and zero-point Energies -1715.263274 Eh
Sum of electronic and thermal Energies -1715.245865 Eh
Sum of electronic and thermal Enthalpies -1715.244920 Eh
Sum of electronic and thermal Free Energies -1715.311501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9043 -0.0053 -0.0015 5.9043

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5686 -126.5661 -127.8478 -0.0401 0.0165 -6.7119

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