GENERAL INFO

Title: 000283211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15Cl2N3
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: -1777.91873984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6211 -3.4425 -3.3901 5.0962

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2505 -135.8375 -145.4128 -10.7551 0.2541 -0.3639

JOB |

Energies

Energy Value Units
SCF Done: -1777.91873896 Eh
Zero-point correction 0.286588 Eh
Thermal correction to Energy 0.306905 Eh
Thermal correction to Enthalpy 0.307849 Eh
Thermal correction to Gibbs Free Energy 0.232878 Eh
Sum of electronic and zero-point Energies -1777.632151 Eh
Sum of electronic and thermal Energies -1777.611834 Eh
Sum of electronic and thermal Enthalpies -1777.610889 Eh
Sum of electronic and thermal Free Energies -1777.685861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4924 3.9091 -3.2323 5.0962

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0122 -143.5758 -143.8390 -15.1981 -0.8607 -0.8932

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