GENERAL INFO

Title: 000279901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28N2O2
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: -923.307248464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3484 -1.9622 3.9680 4.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0381 -121.6673 -136.3441 -4.4928 2.1546 4.6048

JOB |

Energies

Energy Value Units
SCF Done: -923.307265876 Eh
Zero-point correction 0.422828 Eh
Thermal correction to Energy 0.446554 Eh
Thermal correction to Enthalpy 0.447498 Eh
Thermal correction to Gibbs Free Energy 0.369742 Eh
Sum of electronic and zero-point Energies -922.884438 Eh
Sum of electronic and thermal Energies -922.860712 Eh
Sum of electronic and thermal Enthalpies -922.859768 Eh
Sum of electronic and thermal Free Energies -922.937523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8017 -2.4291 3.5017 4.6270

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0150 -122.0230 -133.9308 -5.4761 2.9752 6.2182

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