GENERAL INFO

Title: 000211539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22ClN3O2
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: -1624.65507987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8170 2.1928 -0.6277 2.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8084 -153.1623 -173.7430 3.9763 -1.8871 3.4704

JOB |

Energies

Energy Value Units
SCF Done: -1624.65507568 Eh
Zero-point correction 0.396116 Eh
Thermal correction to Energy 0.420723 Eh
Thermal correction to Enthalpy 0.421667 Eh
Thermal correction to Gibbs Free Energy 0.337603 Eh
Sum of electronic and zero-point Energies -1624.258960 Eh
Sum of electronic and thermal Energies -1624.234353 Eh
Sum of electronic and thermal Enthalpies -1624.233409 Eh
Sum of electronic and thermal Free Energies -1624.317472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8375 2.1548 -0.7251 2.4229

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9004 -152.5998 -174.1136 2.8426 -3.1529 3.0334

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