GENERAL INFO

Title: 000239304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H34N2O2
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: -926.886092366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7879 1.9360 0.1703 3.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8487 -132.7592 -131.8427 5.1150 1.3376 0.1741

JOB |

Energies

Energy Value Units
SCF Done: -926.886106265 Eh
Zero-point correction 0.490938 Eh
Thermal correction to Energy 0.516559 Eh
Thermal correction to Enthalpy 0.517503 Eh
Thermal correction to Gibbs Free Energy 0.429638 Eh
Sum of electronic and zero-point Energies -926.395168 Eh
Sum of electronic and thermal Energies -926.369548 Eh
Sum of electronic and thermal Enthalpies -926.368603 Eh
Sum of electronic and thermal Free Energies -926.456468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7792 -1.9376 0.2660 3.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5808 -132.7790 -131.8645 5.3985 -1.7987 -0.0753

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