GENERAL INFO

Title: 000027109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 Cl 1 N 3 O 2
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: -1547.37640886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9000 -3.5946 -1.4931 4.8539

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2246 -153.6421 -155.8079 -9.0051 5.2225 4.1035

JOB |

Energies

Energy Value Units
SCF Done: -1547.37644127 Eh
Zero-point correction 0.358717 Eh
Thermal correction to Energy 0.383441 Eh
Thermal correction to Enthalpy 0.384385 Eh
Thermal correction to Gibbs Free Energy 0.302769 Eh
Sum of electronic and zero-point Energies -1547.017724 Eh
Sum of electronic and thermal Energies -1546.993000 Eh
Sum of electronic and thermal Enthalpies -1546.992056 Eh
Sum of electronic and thermal Free Energies -1547.073672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9470 2.6106 2.8396 4.8542

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9423 -157.2341 -152.6519 11.4357 0.0865 3.0759

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