GENERAL INFO

Title: 000258232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N2O
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: -769.646098969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5019 -2.0493 -1.1028 3.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0976 -105.1480 -115.8506 11.5970 8.2550 -1.1114

JOB |

Energies

Energy Value Units
SCF Done: -769.646103774 Eh
Zero-point correction 0.366189 Eh
Thermal correction to Energy 0.384900 Eh
Thermal correction to Enthalpy 0.385845 Eh
Thermal correction to Gibbs Free Energy 0.316565 Eh
Sum of electronic and zero-point Energies -769.279914 Eh
Sum of electronic and thermal Energies -769.261203 Eh
Sum of electronic and thermal Enthalpies -769.260259 Eh
Sum of electronic and thermal Free Energies -769.329539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4934 2.1022 1.0191 3.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6308 -105.2510 -115.7013 -11.2898 -7.5135 -1.5115

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