GENERAL INFO

Title: 000235670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H27NO2
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: -868.056638531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6932 0.5717 -2.3540 2.5197

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4413 -112.6467 -123.7832 11.0325 -1.4160 0.0988

JOB |

Energies

Energy Value Units
SCF Done: -868.056635487 Eh
Zero-point correction 0.405891 Eh
Thermal correction to Energy 0.428745 Eh
Thermal correction to Enthalpy 0.429689 Eh
Thermal correction to Gibbs Free Energy 0.349820 Eh
Sum of electronic and zero-point Energies -867.650744 Eh
Sum of electronic and thermal Energies -867.627891 Eh
Sum of electronic and thermal Enthalpies -867.626947 Eh
Sum of electronic and thermal Free Energies -867.706816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7511 0.6655 2.3111 2.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9051 -111.5295 -123.6185 -10.6193 -1.3607 -0.4294

Report data Creative Commons License
This HTML file Creative Commons License