GENERAL INFO

Title: 000254906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25Cl2N3O3
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: -2085.52549024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3366 -1.9352 -1.3895 2.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4502 -188.7181 -180.8732 0.1736 31.3370 -10.0915

JOB |

Energies

Energy Value Units
SCF Done: -2085.52539975 Eh
Zero-point correction 0.422539 Eh
Thermal correction to Energy 0.451913 Eh
Thermal correction to Enthalpy 0.452857 Eh
Thermal correction to Gibbs Free Energy 0.353910 Eh
Sum of electronic and zero-point Energies -2085.102861 Eh
Sum of electronic and thermal Energies -2085.073487 Eh
Sum of electronic and thermal Enthalpies -2085.072543 Eh
Sum of electronic and thermal Free Energies -2085.171490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2951 2.1906 0.9499 2.4058

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8410 -191.9720 -179.2796 -9.1829 -30.4958 -7.3792

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