GENERAL INFO

Title: 000299667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187890
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: -880.519503659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5034 -0.2083 0.2894 1.5451

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7532 -131.3428 -113.1505 10.9482 0.9742 0.6581

JOB |

Energies

Energy Value Units
SCF Done: -880.519502504 Eh
Zero-point correction 0.331617 Eh
Thermal correction to Energy 0.349118 Eh
Thermal correction to Enthalpy 0.350063 Eh
Thermal correction to Gibbs Free Energy 0.285161 Eh
Sum of electronic and zero-point Energies -880.187886 Eh
Sum of electronic and thermal Energies -880.170384 Eh
Sum of electronic and thermal Enthalpies -880.169440 Eh
Sum of electronic and thermal Free Energies -880.234342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5064 0.2104 0.2718 1.5451

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1154 -131.2742 -113.1626 11.0124 -1.2010 -0.9388

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