GENERAL INFO

Title: 000147949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -820.154508230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2148 -0.2336 -0.3437 4.2353

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1852 -95.9827 -115.3803 5.1793 0.3054 8.8802

JOB |

Energies

Energy Value Units
SCF Done: -820.154561146 Eh
Zero-point correction 0.291000 Eh
Thermal correction to Energy 0.308943 Eh
Thermal correction to Enthalpy 0.309887 Eh
Thermal correction to Gibbs Free Energy 0.243590 Eh
Sum of electronic and zero-point Energies -819.863561 Eh
Sum of electronic and thermal Energies -819.845618 Eh
Sum of electronic and thermal Enthalpies -819.844674 Eh
Sum of electronic and thermal Free Energies -819.910972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2162 0.4061 -0.0046 4.2357

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9675 -92.7171 -118.9061 -5.1156 -0.0629 -0.0113

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