GENERAL INFO

Title: 000104257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83241
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: -2068.29956515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5462 -3.1710 -3.5928 7.3296

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8298 -186.3802 -183.4015 -3.8424 1.4408 7.6848

JOB |

Energies

Energy Value Units
SCF Done: -2068.29956656 Eh
Zero-point correction 0.411335 Eh
Thermal correction to Energy 0.439764 Eh
Thermal correction to Enthalpy 0.440708 Eh
Thermal correction to Gibbs Free Energy 0.347326 Eh
Sum of electronic and zero-point Energies -2067.888232 Eh
Sum of electronic and thermal Energies -2067.859803 Eh
Sum of electronic and thermal Enthalpies -2067.858858 Eh
Sum of electronic and thermal Free Energies -2067.952240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8970 2.1505 3.7851 7.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4414 -190.8947 -180.6635 4.6353 3.2345 5.2184

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