GENERAL INFO

Title: 000224525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H29Cl2N3O
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: -2089.79005013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2627 -3.2251 -2.7600 6.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.1180 -197.6490 -183.0856 13.2852 5.8342 -1.5596

JOB |

Energies

Energy Value Units
SCF Done: -2089.78998892 Eh
Zero-point correction 0.478880 Eh
Thermal correction to Energy 0.509875 Eh
Thermal correction to Enthalpy 0.510819 Eh
Thermal correction to Gibbs Free Energy 0.411571 Eh
Sum of electronic and zero-point Energies -2089.311109 Eh
Sum of electronic and thermal Energies -2089.280114 Eh
Sum of electronic and thermal Enthalpies -2089.279170 Eh
Sum of electronic and thermal Free Energies -2089.378418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4042 -4.0735 0.4486 6.0160

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.6847 -185.1376 -191.0171 12.3036 -1.1800 1.3002

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