GENERAL INFO

Title: 000294296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190109
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: -846.983145723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4916 1.6135 -2.7197 5.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5018 -124.3094 -125.1848 0.3446 12.5137 2.7557

JOB |

Energies

Energy Value Units
SCF Done: -846.983213886 Eh
Zero-point correction 0.396580 Eh
Thermal correction to Energy 0.418867 Eh
Thermal correction to Enthalpy 0.419811 Eh
Thermal correction to Gibbs Free Energy 0.340155 Eh
Sum of electronic and zero-point Energies -846.586634 Eh
Sum of electronic and thermal Energies -846.564347 Eh
Sum of electronic and thermal Enthalpies -846.563403 Eh
Sum of electronic and thermal Free Energies -846.643059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5597 3.0623 0.0324 5.4927

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8096 -128.2102 -122.3217 -10.0104 5.8311 -0.2707

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