GENERAL INFO

Title: 000295314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18Cl2N2O2
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: -2027.65159950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5133 2.1147 0.7871 3.3776

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5511 -172.8476 -181.4173 -5.1619 0.2170 4.6123

JOB |

Energies

Energy Value Units
SCF Done: -2027.65162095 Eh
Zero-point correction 0.346326 Eh
Thermal correction to Energy 0.372031 Eh
Thermal correction to Enthalpy 0.372975 Eh
Thermal correction to Gibbs Free Energy 0.286690 Eh
Sum of electronic and zero-point Energies -2027.305295 Eh
Sum of electronic and thermal Energies -2027.279590 Eh
Sum of electronic and thermal Enthalpies -2027.278645 Eh
Sum of electronic and thermal Free Energies -2027.364931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6279 1.9894 -0.7412 3.3783

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3136 -170.9280 -182.4127 -6.4353 2.3411 -2.4614

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