GENERAL INFO

Title: 000238473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2O
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: -843.371767080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2516 1.3104 -2.8353 3.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5179 -139.3884 -112.8439 -2.7838 3.3696 3.2873

JOB |

Energies

Energy Value Units
SCF Done: -843.371749339 Eh
Zero-point correction 0.330608 Eh
Thermal correction to Energy 0.349931 Eh
Thermal correction to Enthalpy 0.350875 Eh
Thermal correction to Gibbs Free Energy 0.279096 Eh
Sum of electronic and zero-point Energies -843.041142 Eh
Sum of electronic and thermal Energies -843.021819 Eh
Sum of electronic and thermal Enthalpies -843.020875 Eh
Sum of electronic and thermal Free Energies -843.092653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3564 -1.3321 -2.7767 3.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7514 -139.7356 -112.4827 -0.7758 -3.6119 -2.3918

Report data Creative Commons License
This HTML file Creative Commons License