GENERAL INFO

Title: 000234074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21N3O
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: -860.685666744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5922 7.5535 0.1654 7.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2723 -110.2582 -124.2361 8.8440 0.2665 0.2096

JOB |

Energies

Energy Value Units
SCF Done: -860.685666304 Eh
Zero-point correction 0.341463 Eh
Thermal correction to Energy 0.361346 Eh
Thermal correction to Enthalpy 0.362290 Eh
Thermal correction to Gibbs Free Energy 0.292122 Eh
Sum of electronic and zero-point Energies -860.344203 Eh
Sum of electronic and thermal Energies -860.324320 Eh
Sum of electronic and thermal Enthalpies -860.323376 Eh
Sum of electronic and thermal Free Energies -860.393544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6149 7.5535 0.0039 7.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6049 -110.7485 -124.2389 10.5918 0.0419 -0.0753

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