GENERAL INFO

Title: 000275142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192162
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: -843.617801145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1425 -1.0943 2.3220 2.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7271 -112.6722 -116.6923 12.4409 -8.2080 5.8987

JOB |

Energies

Energy Value Units
SCF Done: -843.617780126 Eh
Zero-point correction 0.344454 Eh
Thermal correction to Energy 0.365319 Eh
Thermal correction to Enthalpy 0.366263 Eh
Thermal correction to Gibbs Free Energy 0.291587 Eh
Sum of electronic and zero-point Energies -843.273326 Eh
Sum of electronic and thermal Energies -843.252461 Eh
Sum of electronic and thermal Enthalpies -843.251517 Eh
Sum of electronic and thermal Free Energies -843.326193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0055 -0.7878 2.5026 2.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1974 -111.1214 -119.7361 11.3852 -8.9356 6.0970

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