GENERAL INFO

Title: 000222713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N3O2
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: -858.516820105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3879 0.6836 0.1175 3.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2250 -132.0322 -117.4125 0.4117 -0.5615 -4.3331

JOB |

Energies

Energy Value Units
SCF Done: -858.516802569 Eh
Zero-point correction 0.312823 Eh
Thermal correction to Energy 0.331789 Eh
Thermal correction to Enthalpy 0.332733 Eh
Thermal correction to Gibbs Free Energy 0.263249 Eh
Sum of electronic and zero-point Energies -858.203980 Eh
Sum of electronic and thermal Energies -858.185014 Eh
Sum of electronic and thermal Enthalpies -858.184070 Eh
Sum of electronic and thermal Free Energies -858.253553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3386 -0.9012 -0.0146 3.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3417 -132.1680 -117.4199 0.1334 0.8812 -4.2129

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