GENERAL INFO

Title: 000215471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H7Cl2N5
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: -1768.33131557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5490 -0.0197 0.8538 8.5916

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0192 -158.6774 -132.4843 12.3986 -3.7111 8.2850

JOB |

Energies

Energy Value Units
SCF Done: -1768.33130442 Eh
Zero-point correction 0.186419 Eh
Thermal correction to Energy 0.205588 Eh
Thermal correction to Enthalpy 0.206532 Eh
Thermal correction to Gibbs Free Energy 0.138341 Eh
Sum of electronic and zero-point Energies -1768.144885 Eh
Sum of electronic and thermal Energies -1768.125716 Eh
Sum of electronic and thermal Enthalpies -1768.124772 Eh
Sum of electronic and thermal Free Energies -1768.192964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5229 1.0779 -0.0022 8.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3893 -164.2762 -130.0748 7.1480 0.0576 -0.0490

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