GENERAL INFO

Title: 000191890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 Cl 2 N 2 O 2
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: -2106.14452085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0157 -4.1598 -5.3200 6.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.5408 -193.7214 -182.9858 0.0164 -0.1434 0.0914

JOB |

Energies

Energy Value Units
SCF Done: -2106.14455704 Eh
Zero-point correction 0.402160 Eh
Thermal correction to Energy 0.429735 Eh
Thermal correction to Enthalpy 0.430679 Eh
Thermal correction to Gibbs Free Energy 0.337028 Eh
Sum of electronic and zero-point Energies -2105.742397 Eh
Sum of electronic and thermal Energies -2105.714822 Eh
Sum of electronic and thermal Enthalpies -2105.713878 Eh
Sum of electronic and thermal Free Energies -2105.807529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0070 -3.7408 5.6228 6.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.5411 -194.7187 -181.5978 -0.0103 -0.0283 1.0366

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