GENERAL INFO

Title: 000294304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26N2O
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: -846.976358605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8330 -1.7435 -2.4694 3.5352

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1847 -114.8277 -131.8177 16.4847 1.7893 3.6552

JOB |

Energies

Energy Value Units
SCF Done: -846.976251971 Eh
Zero-point correction 0.396133 Eh
Thermal correction to Energy 0.417909 Eh
Thermal correction to Enthalpy 0.418853 Eh
Thermal correction to Gibbs Free Energy 0.338150 Eh
Sum of electronic and zero-point Energies -846.580118 Eh
Sum of electronic and thermal Energies -846.558343 Eh
Sum of electronic and thermal Enthalpies -846.557399 Eh
Sum of electronic and thermal Free Energies -846.638102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7715 -0.0658 -3.0584 3.5350

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6614 -123.0892 -124.0832 12.5758 11.8107 9.0755

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