GENERAL INFO

Title: 000279860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2O2
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: -843.649876494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2061 -1.2014 1.5746 3.7685

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2438 -111.0169 -115.2854 -6.1865 7.4894 -3.7907

JOB |

Energies

Energy Value Units
SCF Done: -843.649933119 Eh
Zero-point correction 0.349151 Eh
Thermal correction to Energy 0.368061 Eh
Thermal correction to Enthalpy 0.369005 Eh
Thermal correction to Gibbs Free Energy 0.299865 Eh
Sum of electronic and zero-point Energies -843.300783 Eh
Sum of electronic and thermal Energies -843.281872 Eh
Sum of electronic and thermal Enthalpies -843.280928 Eh
Sum of electronic and thermal Free Energies -843.350068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1625 1.5229 1.3727 3.7690

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7984 -114.4090 -112.8319 8.7178 5.8789 3.1764

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