GENERAL INFO

Title: 000282105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15Cl3N2O
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: -2372.57962533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3740 1.3159 1.9356 2.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9630 -185.9176 -184.7381 -1.9742 0.3867 2.0065

JOB |

Energies

Energy Value Units
SCF Done: -2372.57947044 Eh
Zero-point correction 0.303472 Eh
Thermal correction to Energy 0.327864 Eh
Thermal correction to Enthalpy 0.328808 Eh
Thermal correction to Gibbs Free Energy 0.242955 Eh
Sum of electronic and zero-point Energies -2372.275999 Eh
Sum of electronic and thermal Energies -2372.251607 Eh
Sum of electronic and thermal Enthalpies -2372.250662 Eh
Sum of electronic and thermal Free Energies -2372.336516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3296 -0.9118 -2.1832 2.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6667 -186.7747 -184.5061 1.9597 -0.1066 1.6478

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