GENERAL INFO

Title: 000285472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl2N4
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: -1638.16753529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4408 1.7929 0.3831 5.7414

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7574 -117.7914 -118.2878 5.9852 -1.3863 2.7758

JOB |

Energies

Energy Value Units
SCF Done: -1638.16754880 Eh
Zero-point correction 0.183930 Eh
Thermal correction to Energy 0.199507 Eh
Thermal correction to Enthalpy 0.200451 Eh
Thermal correction to Gibbs Free Energy 0.137635 Eh
Sum of electronic and zero-point Energies -1637.983619 Eh
Sum of electronic and thermal Energies -1637.968042 Eh
Sum of electronic and thermal Enthalpies -1637.967098 Eh
Sum of electronic and thermal Free Energies -1638.029914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4123 1.9065 0.1929 5.7415

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0467 -117.5457 -118.4141 -3.8515 -2.0427 -3.5113

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