GENERAL INFO

Title: 000252868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H21Cl2N3
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: -2009.87001407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1914 -0.1948 -0.0100 2.2001

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4107 -181.6757 -189.0432 -2.3348 1.5376 -6.0352

JOB |

Energies

Energy Value Units
SCF Done: -2009.87000784 Eh
Zero-point correction 0.389776 Eh
Thermal correction to Energy 0.415515 Eh
Thermal correction to Enthalpy 0.416459 Eh
Thermal correction to Gibbs Free Energy 0.328616 Eh
Sum of electronic and zero-point Energies -2009.480232 Eh
Sum of electronic and thermal Energies -2009.454493 Eh
Sum of electronic and thermal Enthalpies -2009.453549 Eh
Sum of electronic and thermal Free Energies -2009.541392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1859 0.2488 -0.0034 2.2001

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0447 -182.1904 -188.6801 -2.3249 -1.7455 6.2017

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