GENERAL INFO

Title: 000159256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 Cl 2 N 2 O 3
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: -2068.30063890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1196 1.1879 -1.9564 3.8692

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.4220 -188.9822 -176.0171 -3.6162 14.5800 -3.7314

JOB |

Energies

Energy Value Units
SCF Done: -2068.30047923 Eh
Zero-point correction 0.412310 Eh
Thermal correction to Energy 0.439763 Eh
Thermal correction to Enthalpy 0.440707 Eh
Thermal correction to Gibbs Free Energy 0.348055 Eh
Sum of electronic and zero-point Energies -2067.888169 Eh
Sum of electronic and thermal Energies -2067.860716 Eh
Sum of electronic and thermal Enthalpies -2067.859772 Eh
Sum of electronic and thermal Free Energies -2067.952424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4821 -0.5880 -1.5807 3.8690

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9153 -182.5480 -178.7298 6.2607 7.1437 9.2743

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