GENERAL INFO

Title: 000067919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 2 F 15 N 1 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: -1931.79444238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0719 1.4002 1.6648 4.6165

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9101 -145.9045 -144.6525 -5.9171 -8.6157 -1.3529

JOB |

Energies

Energy Value Units
SCF Done: -1931.79443839 Eh
Zero-point correction 0.114377 Eh
Thermal correction to Energy 0.139263 Eh
Thermal correction to Enthalpy 0.140207 Eh
Thermal correction to Gibbs Free Energy 0.059053 Eh
Sum of electronic and zero-point Energies -1931.680061 Eh
Sum of electronic and thermal Energies -1931.655176 Eh
Sum of electronic and thermal Enthalpies -1931.654232 Eh
Sum of electronic and thermal Free Energies -1931.735386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1817 -1.5543 1.1882 4.6168

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1704 -146.7552 -144.9947 -6.3015 5.5458 1.6685

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