GENERAL INFO

Title: 000076555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 F 15 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: -2030.13374338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7892 2.4006 -0.6308 4.5297

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5787 -153.9903 -160.4438 -9.6441 0.8581 -0.0541

JOB |

Energies

Energy Value Units
SCF Done: -2030.13363489 Eh
Zero-point correction 0.156283 Eh
Thermal correction to Energy 0.184213 Eh
Thermal correction to Enthalpy 0.185158 Eh
Thermal correction to Gibbs Free Energy 0.095958 Eh
Sum of electronic and zero-point Energies -2029.977352 Eh
Sum of electronic and thermal Energies -2029.949422 Eh
Sum of electronic and thermal Enthalpies -2029.948477 Eh
Sum of electronic and thermal Free Energies -2030.037676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6804 -2.6386 0.0822 4.5293

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5867 -153.4446 -159.9404 -10.7539 1.9933 -1.9012

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