GENERAL INFO

Title: 000200014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -859.430996229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8354 -1.5213 -0.4650 8.9775

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4983 -118.0321 -119.5265 -0.4987 3.7443 2.6853

JOB |

Energies

Energy Value Units
SCF Done: -859.431056412 Eh
Zero-point correction 0.322767 Eh
Thermal correction to Energy 0.340394 Eh
Thermal correction to Enthalpy 0.341338 Eh
Thermal correction to Gibbs Free Energy 0.275718 Eh
Sum of electronic and zero-point Energies -859.108290 Eh
Sum of electronic and thermal Energies -859.090662 Eh
Sum of electronic and thermal Enthalpies -859.089718 Eh
Sum of electronic and thermal Free Energies -859.155338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8222 1.6330 -0.3120 8.9775

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2366 -116.0913 -121.7318 -1.8775 -1.9819 0.1514

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