GENERAL INFO

Title: 000271718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17N3O
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: -858.242158336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9716 3.6185 -3.3430 6.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6677 -120.3823 -117.5925 -13.0462 2.2039 11.3303

JOB |

Energies

Energy Value Units
SCF Done: -858.242145431 Eh
Zero-point correction 0.296270 Eh
Thermal correction to Energy 0.314620 Eh
Thermal correction to Enthalpy 0.315564 Eh
Thermal correction to Gibbs Free Energy 0.246239 Eh
Sum of electronic and zero-point Energies -857.945875 Eh
Sum of electronic and thermal Energies -857.927525 Eh
Sum of electronic and thermal Enthalpies -857.926581 Eh
Sum of electronic and thermal Free Energies -857.995907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3219 6.0890 -2.5535 6.9992

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7600 -129.8888 -113.0851 2.2625 -4.8407 8.1026

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