GENERAL INFO

Title: 000243886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12Cl2N4O2
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: -1905.00551636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0004 0.0000 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7514 -157.2611 -140.0970 0.0963 -25.7782 -0.0842

JOB |

Energies

Energy Value Units
SCF Done: -1905.00551166 Eh
Zero-point correction 0.252695 Eh
Thermal correction to Energy 0.274510 Eh
Thermal correction to Enthalpy 0.275455 Eh
Thermal correction to Gibbs Free Energy 0.197524 Eh
Sum of electronic and zero-point Energies -1904.752817 Eh
Sum of electronic and thermal Energies -1904.731001 Eh
Sum of electronic and thermal Enthalpies -1904.730057 Eh
Sum of electronic and thermal Free Energies -1904.807988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9369 -139.9122 -157.2612 25.6859 -0.0020 0.0040

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