GENERAL INFO

Title: 000080324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 1 F 15 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: -1838.43590732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1853 1.3920 0.5145 1.4956

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7098 -125.5882 -131.3440 0.0814 0.0436 4.4424

JOB |

Energies

Energy Value Units
SCF Done: -1838.43587921 Eh
Zero-point correction 0.092017 Eh
Thermal correction to Energy 0.114415 Eh
Thermal correction to Enthalpy 0.115359 Eh
Thermal correction to Gibbs Free Energy 0.041334 Eh
Sum of electronic and zero-point Energies -1838.343862 Eh
Sum of electronic and thermal Energies -1838.321464 Eh
Sum of electronic and thermal Enthalpies -1838.320520 Eh
Sum of electronic and thermal Free Energies -1838.394545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1071 -1.3587 0.6153 1.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6994 -126.2918 -130.6390 -0.2798 0.2313 -4.8284

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