GENERAL INFO

Title: 000029767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 29 F 3 N 2
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: -1034.84717843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7504 -2.7466 0.1977 3.2629

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8192 -131.2013 -125.8318 8.1970 -5.2756 0.3093

JOB |

Energies

Energy Value Units
SCF Done: -1034.84715586 Eh
Zero-point correction 0.433455 Eh
Thermal correction to Energy 0.455672 Eh
Thermal correction to Enthalpy 0.456616 Eh
Thermal correction to Gibbs Free Energy 0.380520 Eh
Sum of electronic and zero-point Energies -1034.413701 Eh
Sum of electronic and thermal Energies -1034.391484 Eh
Sum of electronic and thermal Enthalpies -1034.390540 Eh
Sum of electronic and thermal Free Energies -1034.466636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7690 2.7363 -0.1745 3.2630

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7254 -130.9964 -126.0501 -8.1223 5.6347 0.3398

Report data Creative Commons License
This HTML file Creative Commons License