GENERAL INFO

Title: 000047690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 3 O 1
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: -975.979773783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3931 -1.5978 -4.0808 4.4001

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3820 -134.4795 -133.7700 10.2400 9.5648 -3.9764

JOB |

Energies

Energy Value Units
SCF Done: -975.979771999 Eh
Zero-point correction 0.383015 Eh
Thermal correction to Energy 0.403476 Eh
Thermal correction to Enthalpy 0.404420 Eh
Thermal correction to Gibbs Free Energy 0.333016 Eh
Sum of electronic and zero-point Energies -975.596757 Eh
Sum of electronic and thermal Energies -975.576296 Eh
Sum of electronic and thermal Enthalpies -975.575352 Eh
Sum of electronic and thermal Free Energies -975.646756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4623 1.8912 3.9456 4.3998

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6103 -135.1094 -133.3062 -10.6924 -8.1831 -3.9431

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