GENERAL INFO

Title: 000124196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 Cl 2 N 4
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: -1908.11922264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3816 1.0918 -1.8781 2.5745

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8235 -170.8974 -183.5941 -0.4152 3.5250 1.4673

JOB |

Energies

Energy Value Units
SCF Done: -1908.11922312 Eh
Zero-point correction 0.291734 Eh
Thermal correction to Energy 0.313241 Eh
Thermal correction to Enthalpy 0.314186 Eh
Thermal correction to Gibbs Free Energy 0.238796 Eh
Sum of electronic and zero-point Energies -1907.827489 Eh
Sum of electronic and thermal Energies -1907.805982 Eh
Sum of electronic and thermal Enthalpies -1907.805038 Eh
Sum of electronic and thermal Free Energies -1907.880427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1669 -1.6668 -1.5780 2.5749

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6602 -173.3070 -182.4744 -1.1754 -3.0533 -4.9671

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