GENERAL INFO

Title: 000186322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 F 1 N 1 O 2 P 1
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: -1231.65736504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4961 -4.8677 1.4544 5.6604

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3569 -125.0378 -134.5975 -36.2727 12.5348 5.5439

JOB |

Energies

Energy Value Units
SCF Done: -1231.65726103 Eh
Zero-point correction 0.376331 Eh
Thermal correction to Energy 0.400499 Eh
Thermal correction to Enthalpy 0.401443 Eh
Thermal correction to Gibbs Free Energy 0.314734 Eh
Sum of electronic and zero-point Energies -1231.280930 Eh
Sum of electronic and thermal Energies -1231.256762 Eh
Sum of electronic and thermal Enthalpies -1231.255818 Eh
Sum of electronic and thermal Free Energies -1231.342527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5764 4.6050 2.0492 5.6607

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0329 -122.4562 -135.9461 -30.6695 -15.6904 -4.0071

Report data Creative Commons License
This HTML file Creative Commons License