GENERAL INFO

Title: 000217789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N2O2
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: -880.536696797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1945 0.9456 -2.8153 5.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0204 -125.8966 -123.5952 -11.2947 -0.5844 -2.4074

JOB |

Energies

Energy Value Units
SCF Done: -880.536595098 Eh
Zero-point correction 0.334661 Eh
Thermal correction to Energy 0.352330 Eh
Thermal correction to Enthalpy 0.353274 Eh
Thermal correction to Gibbs Free Energy 0.286849 Eh
Sum of electronic and zero-point Energies -880.201934 Eh
Sum of electronic and thermal Energies -880.184265 Eh
Sum of electronic and thermal Enthalpies -880.183321 Eh
Sum of electronic and thermal Free Energies -880.249746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1323 -0.7421 2.9855 5.9837

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7899 -125.1321 -123.5779 12.5709 0.7767 -1.9249

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