GENERAL INFO

Title: 000121316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Cl 1 N 2 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: -1455.19610855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1287 -1.4719 0.0597 2.5887

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2267 -147.3697 -143.5278 -4.3122 -4.0367 6.5716

JOB |

Energies

Energy Value Units
SCF Done: -1455.19603704 Eh
Zero-point correction 0.363586 Eh
Thermal correction to Energy 0.384641 Eh
Thermal correction to Enthalpy 0.385586 Eh
Thermal correction to Gibbs Free Energy 0.309465 Eh
Sum of electronic and zero-point Energies -1454.832451 Eh
Sum of electronic and thermal Energies -1454.811396 Eh
Sum of electronic and thermal Enthalpies -1454.810451 Eh
Sum of electronic and thermal Free Energies -1454.886572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1423 1.4290 -0.2711 2.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4863 -145.4353 -145.3605 3.7506 3.2909 6.8846

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