GENERAL INFO

Title: 000255874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15Cl2N3O3
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: -2079.57660476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7733 -3.1941 0.4926 3.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5095 -161.0849 -183.8559 -7.6737 1.3442 -3.6344

JOB |

Energies

Energy Value Units
SCF Done: -2079.57663538 Eh
Zero-point correction 0.311548 Eh
Thermal correction to Energy 0.336608 Eh
Thermal correction to Enthalpy 0.337552 Eh
Thermal correction to Gibbs Free Energy 0.250449 Eh
Sum of electronic and zero-point Energies -2079.265088 Eh
Sum of electronic and thermal Energies -2079.240028 Eh
Sum of electronic and thermal Enthalpies -2079.239083 Eh
Sum of electronic and thermal Free Energies -2079.326186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8852 3.1660 -0.0869 3.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3421 -159.5817 -184.3783 -8.7687 0.4319 -1.0152

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