GENERAL INFO

Title: 000110111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 Cl 2 N 6 O 2
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: -2091.53752948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2435 -0.0869 0.6696 7.2749

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.3771 -212.3588 -173.0275 -3.3935 1.5924 -0.8572

JOB |

Energies

Energy Value Units
SCF Done: -2091.53749763 Eh
Zero-point correction 0.293829 Eh
Thermal correction to Energy 0.320521 Eh
Thermal correction to Enthalpy 0.321465 Eh
Thermal correction to Gibbs Free Energy 0.231169 Eh
Sum of electronic and zero-point Energies -2091.243668 Eh
Sum of electronic and thermal Energies -2091.216977 Eh
Sum of electronic and thermal Enthalpies -2091.216032 Eh
Sum of electronic and thermal Free Energies -2091.306329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2302 0.4750 -0.6499 7.2749

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.2503 -212.0992 -173.0369 1.6110 -1.8874 -0.1095

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