GENERAL INFO

Title: 000026457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1621.30580174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-37.2376 6.0387 -0.2481 37.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
8.7845 -131.3470 -160.2595 -50.1655 5.3843 -0.1838

JOB |

Energies

Energy Value Units
SCF Done: -1621.30581159 Eh
Zero-point correction 0.419909 Eh
Thermal correction to Energy 0.447381 Eh
Thermal correction to Enthalpy 0.448325 Eh
Thermal correction to Gibbs Free Energy 0.358412 Eh
Sum of electronic and zero-point Energies -1620.885902 Eh
Sum of electronic and thermal Energies -1620.858431 Eh
Sum of electronic and thermal Enthalpies -1620.857486 Eh
Sum of electronic and thermal Free Energies -1620.947400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-37.0466 -5.3512 1.2144 37.4508

Quadrupole moment

XX YY ZZ XY XZ YZ
6.0185 -133.3144 -159.8134 48.3651 -10.3740 -2.4341

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