GENERAL INFO

Title: 000059770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 3 O 2
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: -936.947809338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0640 -0.5549 4.4405 5.4235

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6899 -130.5162 -138.9481 2.3821 -4.0499 -0.4838

JOB |

Energies

Energy Value Units
SCF Done: -936.947698492 Eh
Zero-point correction 0.367710 Eh
Thermal correction to Energy 0.388666 Eh
Thermal correction to Enthalpy 0.389610 Eh
Thermal correction to Gibbs Free Energy 0.316121 Eh
Sum of electronic and zero-point Energies -936.579989 Eh
Sum of electronic and thermal Energies -936.559032 Eh
Sum of electronic and thermal Enthalpies -936.558088 Eh
Sum of electronic and thermal Free Energies -936.631578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0073 3.9599 -2.1664 5.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7656 -135.7496 -133.6084 -4.0932 -1.3643 4.2643

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