GENERAL INFO

Title: 000090525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 F 14 O 2
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: -1965.36324440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0931 -0.2916 0.1586 0.3447

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3798 -154.6967 -148.9046 -0.5172 -2.8389 5.5001

JOB |

Energies

Energy Value Units
SCF Done: -1965.36324133 Eh
Zero-point correction 0.105192 Eh
Thermal correction to Energy 0.130804 Eh
Thermal correction to Enthalpy 0.131749 Eh
Thermal correction to Gibbs Free Energy 0.046173 Eh
Sum of electronic and zero-point Energies -1965.258049 Eh
Sum of electronic and thermal Energies -1965.232437 Eh
Sum of electronic and thermal Enthalpies -1965.231493 Eh
Sum of electronic and thermal Free Energies -1965.317068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1012 0.3220 0.0693 0.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5644 -157.1394 -146.2537 0.4477 2.7221 -3.0802

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