GENERAL INFO

Title: 000214711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N3O
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: -820.244812308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2113 2.4063 -0.0533 4.8506

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3056 -119.7045 -112.8375 -5.6061 1.5686 -1.7348

JOB |

Energies

Energy Value Units
SCF Done: -820.244820163 Eh
Zero-point correction 0.296155 Eh
Thermal correction to Energy 0.311954 Eh
Thermal correction to Enthalpy 0.312898 Eh
Thermal correction to Gibbs Free Energy 0.252519 Eh
Sum of electronic and zero-point Energies -819.948665 Eh
Sum of electronic and thermal Energies -819.932866 Eh
Sum of electronic and thermal Enthalpies -819.931922 Eh
Sum of electronic and thermal Free Energies -819.992301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1654 -2.4848 0.0548 4.8506

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9295 -120.0240 -112.8153 5.2550 -1.7736 -1.6384

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