GENERAL INFO

Title: 000200420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -1510.46371795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1054 -2.5447 1.2847 3.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9121 -152.9960 -153.5803 3.7005 -8.3928 12.8249

JOB |

Energies

Energy Value Units
SCF Done: -1510.46369767 Eh
Zero-point correction 0.375032 Eh
Thermal correction to Energy 0.398747 Eh
Thermal correction to Enthalpy 0.399691 Eh
Thermal correction to Gibbs Free Energy 0.319393 Eh
Sum of electronic and zero-point Energies -1510.088665 Eh
Sum of electronic and thermal Energies -1510.064951 Eh
Sum of electronic and thermal Enthalpies -1510.064007 Eh
Sum of electronic and thermal Free Energies -1510.144305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0764 -2.8601 -0.1173 3.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2457 -162.5854 -143.3953 -6.5874 -6.1570 -8.0559

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