GENERAL INFO

Title: 000267980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9Cl2N3O4
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: -1960.71601499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3835 3.8193 -1.3367 4.0646

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6314 -173.7473 -144.4831 -13.5143 11.8558 1.2507

JOB |

Energies

Energy Value Units
SCF Done: -1960.71603572 Eh
Zero-point correction 0.218457 Eh
Thermal correction to Energy 0.238868 Eh
Thermal correction to Enthalpy 0.239812 Eh
Thermal correction to Gibbs Free Energy 0.164038 Eh
Sum of electronic and zero-point Energies -1960.497579 Eh
Sum of electronic and thermal Energies -1960.477168 Eh
Sum of electronic and thermal Enthalpies -1960.476223 Eh
Sum of electronic and thermal Free Energies -1960.551997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0548 -3.7255 1.6240 4.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6323 -173.4186 -144.9012 12.0599 -13.2780 4.1830

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