GENERAL INFO

Title: 000239110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24Cl2N2
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: -1918.91544673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9997 -6.4241 -1.4706 6.8870

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4549 -185.2367 -164.6441 11.5195 6.7039 1.4067

JOB |

Energies

Energy Value Units
SCF Done: -1918.91554555 Eh
Zero-point correction 0.408722 Eh
Thermal correction to Energy 0.435801 Eh
Thermal correction to Enthalpy 0.436745 Eh
Thermal correction to Gibbs Free Energy 0.347015 Eh
Sum of electronic and zero-point Energies -1918.506824 Eh
Sum of electronic and thermal Energies -1918.479745 Eh
Sum of electronic and thermal Enthalpies -1918.478801 Eh
Sum of electronic and thermal Free Energies -1918.568530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5328 3.9751 1.0036 6.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0034 -150.9282 -165.8098 -24.7425 0.7727 3.4862

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