GENERAL INFO

Title: 000292343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181179
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: -842.440861078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0443 2.7086 -0.0033 2.7089

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8781 -107.6523 -115.1428 5.1436 0.0819 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -842.440862173 Eh
Zero-point correction 0.321782 Eh
Thermal correction to Energy 0.340360 Eh
Thermal correction to Enthalpy 0.341304 Eh
Thermal correction to Gibbs Free Energy 0.273920 Eh
Sum of electronic and zero-point Energies -842.119081 Eh
Sum of electronic and thermal Energies -842.100502 Eh
Sum of electronic and thermal Enthalpies -842.099558 Eh
Sum of electronic and thermal Free Energies -842.166942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0395 2.7086 0.0016 2.7089

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9112 -107.3034 -115.1431 -4.6686 -0.0106 -0.0016

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