GENERAL INFO

Title: 000295315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190002
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: -2027.65276116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1778 1.6141 3.3211 5.5757

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.9387 -174.9933 -175.8457 -20.1359 -12.3040 7.7540

JOB |

Energies

Energy Value Units
SCF Done: -2027.65275424 Eh
Zero-point correction 0.345888 Eh
Thermal correction to Energy 0.370802 Eh
Thermal correction to Enthalpy 0.371746 Eh
Thermal correction to Gibbs Free Energy 0.288389 Eh
Sum of electronic and zero-point Energies -2027.306866 Eh
Sum of electronic and thermal Energies -2027.281953 Eh
Sum of electronic and thermal Enthalpies -2027.281008 Eh
Sum of electronic and thermal Free Energies -2027.364366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3067 3.0505 1.7990 5.5758

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.8197 -165.6497 -182.9442 -25.2272 -4.2193 2.3666

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