GENERAL INFO

Title: 000222132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H24Cl2N2O
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: -2108.26501552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5233 -1.7397 0.1631 6.7532

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5901 -202.3633 -200.4300 -0.8855 0.9806 -4.6775

JOB |

Energies

Energy Value Units
SCF Done: -2108.26503675 Eh
Zero-point correction 0.432102 Eh
Thermal correction to Energy 0.460681 Eh
Thermal correction to Enthalpy 0.461625 Eh
Thermal correction to Gibbs Free Energy 0.366617 Eh
Sum of electronic and zero-point Energies -2107.832934 Eh
Sum of electronic and thermal Energies -2107.804356 Eh
Sum of electronic and thermal Enthalpies -2107.803412 Eh
Sum of electronic and thermal Free Energies -2107.898419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4776 1.9025 -0.1618 6.7531

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7390 -202.5257 -200.2941 -1.9492 -0.7926 4.6777

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