GENERAL INFO

Title: 000069941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 F 14 O 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: -1738.08644030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0104 -0.0054 -0.1522 0.1527

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4890 -122.5675 -126.0616 -0.7759 -0.0282 -0.1017

JOB |

Energies

Energy Value Units
SCF Done: -1738.08644007 Eh
Zero-point correction 0.077762 Eh
Thermal correction to Energy 0.099337 Eh
Thermal correction to Enthalpy 0.100281 Eh
Thermal correction to Gibbs Free Energy 0.025379 Eh
Sum of electronic and zero-point Energies -1738.008678 Eh
Sum of electronic and thermal Energies -1737.987103 Eh
Sum of electronic and thermal Enthalpies -1737.986159 Eh
Sum of electronic and thermal Free Energies -1738.061061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0076 0.0007 -0.1525 0.1527

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4991 -122.5534 -126.0691 -0.7678 0.0034 0.0074

Report data Creative Commons License
This HTML file Creative Commons License