GENERAL INFO

Title: 000286715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23BrCl2N2O
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: -1892.72034739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2751 2.5987 -4.1777 4.9277

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.3745 -190.9047 -174.0775 -11.6599 15.1061 -7.6164

JOB |

Energies

Energy Value Units
SCF Done: -1892.72035947 Eh
Zero-point correction 0.388623 Eh
Thermal correction to Energy 0.414832 Eh
Thermal correction to Enthalpy 0.415776 Eh
Thermal correction to Gibbs Free Energy 0.323855 Eh
Sum of electronic and zero-point Energies -1892.331736 Eh
Sum of electronic and thermal Energies -1892.305528 Eh
Sum of electronic and thermal Enthalpies -1892.304583 Eh
Sum of electronic and thermal Free Energies -1892.396504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4124 -2.3633 4.3041 4.9275

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.0329 -190.6836 -170.2790 9.1791 -12.5945 -8.3826

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