GENERAL INFO

Title: 000228936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21N3O2
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: -935.795838364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9971 -0.8427 -2.0608 2.9909

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1616 -123.5181 -111.6987 -9.4625 5.1750 -2.0787

JOB |

Energies

Energy Value Units
SCF Done: -935.795740320 Eh
Zero-point correction 0.349469 Eh
Thermal correction to Energy 0.368993 Eh
Thermal correction to Enthalpy 0.369937 Eh
Thermal correction to Gibbs Free Energy 0.298119 Eh
Sum of electronic and zero-point Energies -935.446271 Eh
Sum of electronic and thermal Energies -935.426747 Eh
Sum of electronic and thermal Enthalpies -935.425803 Eh
Sum of electronic and thermal Free Energies -935.497622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9992 0.4644 2.1754 2.9908

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2133 -122.5333 -113.1623 10.2773 -3.7219 -4.0986

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