GENERAL INFO

Title: 000244908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H22Cl2N2O
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: -2069.01457130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8331 2.2526 0.2581 2.9157

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0960 -194.1680 -184.1473 17.3215 -6.5268 -14.3058

JOB |

Energies

Energy Value Units
SCF Done: -2069.01453513 Eh
Zero-point correction 0.404682 Eh
Thermal correction to Energy 0.431886 Eh
Thermal correction to Enthalpy 0.432830 Eh
Thermal correction to Gibbs Free Energy 0.342931 Eh
Sum of electronic and zero-point Energies -2068.609854 Eh
Sum of electronic and thermal Energies -2068.582650 Eh
Sum of electronic and thermal Enthalpies -2068.581705 Eh
Sum of electronic and thermal Free Energies -2068.671604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8027 -2.1103 0.8951 2.9162

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2654 -186.2953 -192.3689 19.9418 1.3250 15.4209

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