GENERAL INFO

Title: 000238369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N2O
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: -805.326248117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5516 3.2730 0.0740 3.6229

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5359 -100.1328 -107.9932 4.3435 -1.1490 1.7485

JOB |

Energies

Energy Value Units
SCF Done: -805.326326821 Eh
Zero-point correction 0.323707 Eh
Thermal correction to Energy 0.342284 Eh
Thermal correction to Enthalpy 0.343228 Eh
Thermal correction to Gibbs Free Energy 0.277039 Eh
Sum of electronic and zero-point Energies -805.002620 Eh
Sum of electronic and thermal Energies -804.984043 Eh
Sum of electronic and thermal Enthalpies -804.983098 Eh
Sum of electronic and thermal Free Energies -805.049288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7060 3.5406 -0.3011 3.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5198 -109.9713 -107.8940 -9.4130 0.7812 -0.4270

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