GENERAL INFO

Title: 000269343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163691
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: -2027.65398425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 0.9821 0.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2612 -179.5585 -185.6030 -6.5364 -0.0002 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -2027.65394204 Eh
Zero-point correction 0.345662 Eh
Thermal correction to Energy 0.371724 Eh
Thermal correction to Enthalpy 0.372669 Eh
Thermal correction to Gibbs Free Energy 0.285389 Eh
Sum of electronic and zero-point Energies -2027.308280 Eh
Sum of electronic and thermal Energies -2027.282218 Eh
Sum of electronic and thermal Enthalpies -2027.281273 Eh
Sum of electronic and thermal Free Energies -2027.368553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 0.9823 0.9823

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8467 -178.9711 -185.8667 -7.0844 -0.0001 0.0005

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