GENERAL INFO

Title: 000215472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H10Cl2N4O2
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: -1941.79472751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2010 0.7221 -0.4373 7.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1721 -177.9465 -151.8539 -14.3860 16.2587 1.8403

JOB |

Energies

Energy Value Units
SCF Done: -1941.79470076 Eh
Zero-point correction 0.232277 Eh
Thermal correction to Energy 0.256545 Eh
Thermal correction to Enthalpy 0.257489 Eh
Thermal correction to Gibbs Free Energy 0.175343 Eh
Sum of electronic and zero-point Energies -1941.562424 Eh
Sum of electronic and thermal Energies -1941.538156 Eh
Sum of electronic and thermal Enthalpies -1941.537212 Eh
Sum of electronic and thermal Free Energies -1941.619358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9088 -0.3970 2.1637 7.2506

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2334 -179.6476 -145.4475 14.7107 -10.8087 -4.3149

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