GENERAL INFO

Title: 000018373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 12 Cl 3 N 3
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: -2350.34141428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.0013 -0.0011 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3406 -179.3626 -182.0842 -0.0170 0.0793 -0.1667

JOB |

Energies

Energy Value Units
SCF Done: -2350.34142743 Eh
Zero-point correction 0.271974 Eh
Thermal correction to Energy 0.294400 Eh
Thermal correction to Enthalpy 0.295344 Eh
Thermal correction to Gibbs Free Energy 0.216129 Eh
Sum of electronic and zero-point Energies -2350.069454 Eh
Sum of electronic and thermal Energies -2350.047028 Eh
Sum of electronic and thermal Enthalpies -2350.046084 Eh
Sum of electronic and thermal Free Energies -2350.125298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -0.0021 0.0013 0.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3698 -179.3241 -182.0943 -0.0054 -0.0498 0.0491

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