GENERAL INFO

Title: 000069537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 F 13 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: -1679.37935807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2266 0.5362 -1.1847 2.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7399 -133.0800 -126.6537 -6.4744 5.1560 -1.2385

JOB |

Energies

Energy Value Units
SCF Done: -1679.37936177 Eh
Zero-point correction 0.137336 Eh
Thermal correction to Energy 0.160066 Eh
Thermal correction to Enthalpy 0.161010 Eh
Thermal correction to Gibbs Free Energy 0.084756 Eh
Sum of electronic and zero-point Energies -1679.242025 Eh
Sum of electronic and thermal Energies -1679.219296 Eh
Sum of electronic and thermal Enthalpies -1679.218352 Eh
Sum of electronic and thermal Free Energies -1679.294606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2407 0.4622 1.1888 2.5783

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4106 -133.3466 -126.6490 6.0182 5.3296 0.8926

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