GENERAL INFO

Title: 000029364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 3
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: -784.252681598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8865 0.2312 -1.3693 5.0800

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9981 -118.0373 -104.2538 -0.6730 -0.1735 -4.6070

JOB |

Energies

Energy Value Units
SCF Done: -784.252700887 Eh
Zero-point correction 0.312590 Eh
Thermal correction to Energy 0.331554 Eh
Thermal correction to Enthalpy 0.332498 Eh
Thermal correction to Gibbs Free Energy 0.263954 Eh
Sum of electronic and zero-point Energies -783.940111 Eh
Sum of electronic and thermal Energies -783.921147 Eh
Sum of electronic and thermal Enthalpies -783.920203 Eh
Sum of electronic and thermal Free Energies -783.988747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8915 1.3708 -0.0096 5.0800

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1129 -102.6449 -119.4222 0.1279 -0.0113 -0.0865

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