GENERAL INFO

Title: 000134425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 19 Cl 2 N 1 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: -2012.50619929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5627 2.9741 -1.2489 3.2744

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2563 -183.5524 -180.3264 8.8925 2.2446 6.1639

JOB |

Energies

Energy Value Units
SCF Done: -2012.50616679 Eh
Zero-point correction 0.364841 Eh
Thermal correction to Energy 0.389682 Eh
Thermal correction to Enthalpy 0.390626 Eh
Thermal correction to Gibbs Free Energy 0.307389 Eh
Sum of electronic and zero-point Energies -2012.141326 Eh
Sum of electronic and thermal Energies -2012.116485 Eh
Sum of electronic and thermal Enthalpies -2012.115540 Eh
Sum of electronic and thermal Free Energies -2012.198778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6331 3.2047 0.2161 3.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1217 -185.0175 -176.6423 -7.4810 5.2571 -3.4834

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