GENERAL INFO

Title: 000142346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 3 F 23 O 5
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: -3166.57787514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6336 3.7033 1.1018 4.6759

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.9132 -214.0971 -234.1544 19.9431 8.6071 7.2133

JOB |

Energies

Energy Value Units
SCF Done: -3166.57779832 Eh
Zero-point correction 0.182764 Eh
Thermal correction to Energy 0.225296 Eh
Thermal correction to Enthalpy 0.226240 Eh
Thermal correction to Gibbs Free Energy 0.095967 Eh
Sum of electronic and zero-point Energies -3166.395034 Eh
Sum of electronic and thermal Energies -3166.352502 Eh
Sum of electronic and thermal Enthalpies -3166.351558 Eh
Sum of electronic and thermal Free Energies -3166.481831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5306 3.8608 0.7392 4.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.0997 -211.1367 -235.8576 -21.2935 -1.3529 3.9232

Report data Creative Commons License
This HTML file Creative Commons License