GENERAL INFO

Title: 000200532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 Cl 2 N 2 O 1
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: -1879.88065975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8345 -1.3521 0.1616 1.5971

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.3025 -151.0278 -168.4850 -3.8698 2.1284 -1.0787

JOB |

Energies

Energy Value Units
SCF Done: -1879.88065822 Eh
Zero-point correction 0.398719 Eh
Thermal correction to Energy 0.423097 Eh
Thermal correction to Enthalpy 0.424041 Eh
Thermal correction to Gibbs Free Energy 0.339824 Eh
Sum of electronic and zero-point Energies -1879.481939 Eh
Sum of electronic and thermal Energies -1879.457562 Eh
Sum of electronic and thermal Enthalpies -1879.456617 Eh
Sum of electronic and thermal Free Energies -1879.540834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8245 1.3655 0.0695 1.5966

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.2740 -150.7689 -168.5638 -4.6943 -2.1612 -0.1541

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