GENERAL INFO

Title: 000028199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18048
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: -784.249446551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9416 0.7827 0.0742 5.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0169 -102.7311 -119.7042 0.6423 -0.2865 -1.9905

JOB |

Energies

Energy Value Units
SCF Done: -784.249448379 Eh
Zero-point correction 0.313594 Eh
Thermal correction to Energy 0.332286 Eh
Thermal correction to Enthalpy 0.333230 Eh
Thermal correction to Gibbs Free Energy 0.264146 Eh
Sum of electronic and zero-point Energies -783.935854 Eh
Sum of electronic and thermal Energies -783.917163 Eh
Sum of electronic and thermal Enthalpies -783.916219 Eh
Sum of electronic and thermal Free Energies -783.985302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9451 0.7472 0.1559 5.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6336 -102.8825 -119.6280 0.0481 0.9337 -2.1840

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