GENERAL INFO

Title: 000004295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 24 Cl 1 N 3 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: -1853.27415714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8920 -1.9772 1.6128 2.7030

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.8512 -225.8700 -197.4043 3.3613 8.3739 -7.1199

JOB |

Energies

Energy Value Units
SCF Done: -1853.27419828 Eh
Zero-point correction 0.443197 Eh
Thermal correction to Energy 0.473622 Eh
Thermal correction to Enthalpy 0.474566 Eh
Thermal correction to Gibbs Free Energy 0.377261 Eh
Sum of electronic and zero-point Energies -1852.831001 Eh
Sum of electronic and thermal Energies -1852.800576 Eh
Sum of electronic and thermal Enthalpies -1852.799632 Eh
Sum of electronic and thermal Free Energies -1852.896937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2761 -1.4136 1.9186 2.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.8777 -225.7778 -197.0765 8.6385 7.8963 0.2811

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