GENERAL INFO

Title: 000253917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157947
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: -843.647204341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9253 -1.6021 -6.8417 8.0488

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6459 -112.4205 -141.7030 1.5181 -13.1409 -4.2781

JOB |

Energies

Energy Value Units
SCF Done: -843.647189997 Eh
Zero-point correction 0.345305 Eh
Thermal correction to Energy 0.365723 Eh
Thermal correction to Enthalpy 0.366667 Eh
Thermal correction to Gibbs Free Energy 0.292967 Eh
Sum of electronic and zero-point Energies -843.301885 Eh
Sum of electronic and thermal Energies -843.281467 Eh
Sum of electronic and thermal Enthalpies -843.280523 Eh
Sum of electronic and thermal Free Energies -843.354223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1524 -7.3773 0.6493 8.0488

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6018 -135.1721 -112.9681 8.8574 -1.8890 3.4584

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