GENERAL INFO

Title: 000058662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 Cl 1 N 5 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: -1621.09818996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5454 6.9165 1.5286 7.1044

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0772 -172.3244 -168.3996 -1.9149 -15.2279 3.6784

JOB |

Energies

Energy Value Units
SCF Done: -1621.09807503 Eh
Zero-point correction 0.408142 Eh
Thermal correction to Energy 0.434811 Eh
Thermal correction to Enthalpy 0.435756 Eh
Thermal correction to Gibbs Free Energy 0.347918 Eh
Sum of electronic and zero-point Energies -1620.689933 Eh
Sum of electronic and thermal Energies -1620.663264 Eh
Sum of electronic and thermal Enthalpies -1620.662320 Eh
Sum of electronic and thermal Free Energies -1620.750157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0670 -6.9555 0.9769 7.1044

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9440 -174.3966 -169.9657 -2.0962 15.4462 -2.9051

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