GENERAL INFO

Title: 000058986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 F 4 O 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: -1055.99807387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2004 2.8903 -0.9698 5.1901

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5433 -119.1062 -113.3299 3.7529 -0.8801 2.8829

JOB |

Energies

Energy Value Units
SCF Done: -1055.99808322 Eh
Zero-point correction 0.312873 Eh
Thermal correction to Energy 0.334435 Eh
Thermal correction to Enthalpy 0.335379 Eh
Thermal correction to Gibbs Free Energy 0.256194 Eh
Sum of electronic and zero-point Energies -1055.685210 Eh
Sum of electronic and thermal Energies -1055.663648 Eh
Sum of electronic and thermal Enthalpies -1055.662704 Eh
Sum of electronic and thermal Free Energies -1055.741889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2137 -2.8363 -1.0666 5.1901

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2007 -118.8858 -113.5213 3.8971 1.3888 -3.0454

Report data Creative Commons License
This HTML file Creative Commons License