GENERAL INFO

Title: 000265380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N3O
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: -859.416991925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9488 -3.8734 -2.5994 5.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5728 -116.9368 -123.6286 -2.2350 -11.6244 5.5838

JOB |

Energies

Energy Value Units
SCF Done: -859.416992011 Eh
Zero-point correction 0.320736 Eh
Thermal correction to Energy 0.339482 Eh
Thermal correction to Enthalpy 0.340427 Eh
Thermal correction to Gibbs Free Energy 0.270262 Eh
Sum of electronic and zero-point Energies -859.096256 Eh
Sum of electronic and thermal Energies -859.077510 Eh
Sum of electronic and thermal Enthalpies -859.076565 Eh
Sum of electronic and thermal Free Energies -859.146730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1431 3.7970 2.5589 5.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2754 -117.0092 -123.8290 0.5023 11.3966 4.7887

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