GENERAL INFO

Title: 000278896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174732
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: -842.409302762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3208 -1.4569 -0.6029 3.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0301 -106.0082 -115.1239 2.1495 -1.2874 0.6348

JOB |

Energies

Energy Value Units
SCF Done: -842.409264106 Eh
Zero-point correction 0.320891 Eh
Thermal correction to Energy 0.339261 Eh
Thermal correction to Enthalpy 0.340205 Eh
Thermal correction to Gibbs Free Energy 0.274514 Eh
Sum of electronic and zero-point Energies -842.088373 Eh
Sum of electronic and thermal Energies -842.070004 Eh
Sum of electronic and thermal Enthalpies -842.069059 Eh
Sum of electronic and thermal Free Energies -842.134750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2711 -1.5708 -0.5880 3.6760

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1407 -105.8834 -115.0872 2.0641 -1.5020 0.3584

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