GENERAL INFO

Title: 000218356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129551
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: -842.404508753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0389 -2.8513 -0.2789 4.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9769 -114.6250 -112.5558 -4.5450 5.6864 4.0570

JOB |

Energies

Energy Value Units
SCF Done: -842.404457684 Eh
Zero-point correction 0.322134 Eh
Thermal correction to Energy 0.341212 Eh
Thermal correction to Enthalpy 0.342156 Eh
Thermal correction to Gibbs Free Energy 0.273424 Eh
Sum of electronic and zero-point Energies -842.082324 Eh
Sum of electronic and thermal Energies -842.063246 Eh
Sum of electronic and thermal Enthalpies -842.062301 Eh
Sum of electronic and thermal Free Energies -842.131034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9883 -2.8653 -0.6363 4.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5650 -116.2110 -111.6519 -5.2795 4.9379 3.5295

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