GENERAL INFO

Title: 000222142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N2O
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: -767.283024146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5791 -0.7832 -0.9843 2.0189

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5217 -97.5895 -110.0992 -5.1902 10.0254 -4.2392

JOB |

Energies

Energy Value Units
SCF Done: -767.283030604 Eh
Zero-point correction 0.320014 Eh
Thermal correction to Energy 0.337899 Eh
Thermal correction to Enthalpy 0.338843 Eh
Thermal correction to Gibbs Free Energy 0.271364 Eh
Sum of electronic and zero-point Energies -766.963017 Eh
Sum of electronic and thermal Energies -766.945131 Eh
Sum of electronic and thermal Enthalpies -766.944187 Eh
Sum of electronic and thermal Free Energies -767.011666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6065 0.6845 1.0132 2.0189

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0843 -96.9245 -110.2569 4.3859 -9.2863 -4.3097

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