GENERAL INFO

Title: 000009647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 F 1 O 3
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: -1063.17769275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0843 0.2702 -3.1754 5.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5527 -121.8730 -139.9208 9.8793 -3.3694 0.7729

JOB |

Energies

Energy Value Units
SCF Done: -1063.17767002 Eh
Zero-point correction 0.402550 Eh
Thermal correction to Energy 0.423704 Eh
Thermal correction to Enthalpy 0.424649 Eh
Thermal correction to Gibbs Free Energy 0.355322 Eh
Sum of electronic and zero-point Energies -1062.775120 Eh
Sum of electronic and thermal Energies -1062.753966 Eh
Sum of electronic and thermal Enthalpies -1062.753021 Eh
Sum of electronic and thermal Free Energies -1062.822348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1187 0.1717 3.1373 5.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4729 -122.0679 -140.1942 -10.5625 -3.8453 -0.5915

Report data Creative Commons License
This HTML file Creative Commons License