GENERAL INFO

Title: 000274252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N2O2
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: -842.419084336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4355 -4.7843 2.1002 6.2532

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8921 -108.0742 -118.7968 10.7731 2.3836 1.6931

JOB |

Energies

Energy Value Units
SCF Done: -842.419059004 Eh
Zero-point correction 0.323452 Eh
Thermal correction to Energy 0.342129 Eh
Thermal correction to Enthalpy 0.343073 Eh
Thermal correction to Gibbs Free Energy 0.275611 Eh
Sum of electronic and zero-point Energies -842.095607 Eh
Sum of electronic and thermal Energies -842.076930 Eh
Sum of electronic and thermal Enthalpies -842.075986 Eh
Sum of electronic and thermal Free Energies -842.143448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4820 -4.5623 2.4824 6.2531

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7608 -107.7236 -119.1284 12.1032 1.1576 1.2642

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