GENERAL INFO

Title: 000211536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21Cl2N3O2
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: -2084.03588926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7323 2.1248 0.0669 2.2484

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2423 -207.1962 -182.2603 4.5489 -6.7152 6.9189

JOB |

Energies

Energy Value Units
SCF Done: -2084.03586471 Eh
Zero-point correction 0.386361 Eh
Thermal correction to Energy 0.412331 Eh
Thermal correction to Enthalpy 0.413275 Eh
Thermal correction to Gibbs Free Energy 0.324663 Eh
Sum of electronic and zero-point Energies -2083.649503 Eh
Sum of electronic and thermal Energies -2083.623534 Eh
Sum of electronic and thermal Enthalpies -2083.622590 Eh
Sum of electronic and thermal Free Energies -2083.711201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6327 -1.5362 0.1700 2.2483

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.8453 -201.1569 -182.2431 8.9194 8.7008 -1.4743

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