GENERAL INFO

Title: 000127097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: -1623.46047506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7431 -3.0681 -1.7491 5.1463

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.4194 -149.0120 -171.8114 35.8117 2.3717 3.2138

JOB |

Energies

Energy Value Units
SCF Done: -1623.46040234 Eh
Zero-point correction 0.454693 Eh
Thermal correction to Energy 0.482350 Eh
Thermal correction to Enthalpy 0.483294 Eh
Thermal correction to Gibbs Free Energy 0.392376 Eh
Sum of electronic and zero-point Energies -1623.005709 Eh
Sum of electronic and thermal Energies -1622.978052 Eh
Sum of electronic and thermal Enthalpies -1622.977108 Eh
Sum of electronic and thermal Free Energies -1623.068027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8070 3.2732 1.1287 5.1459

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.4980 -148.9329 -171.9892 -35.8113 -0.7614 -1.7020

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