GENERAL INFO

Title: 000084812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 F 19 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: -2621.82212193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9373 -2.3617 0.4338 2.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.1390 -203.9056 -200.1107 -8.5262 6.0615 7.0207

JOB |

Energies

Energy Value Units
SCF Done: -2621.82227515 Eh
Zero-point correction 0.240139 Eh
Thermal correction to Energy 0.277005 Eh
Thermal correction to Enthalpy 0.277949 Eh
Thermal correction to Gibbs Free Energy 0.168271 Eh
Sum of electronic and zero-point Energies -2621.582137 Eh
Sum of electronic and thermal Energies -2621.545270 Eh
Sum of electronic and thermal Enthalpies -2621.544326 Eh
Sum of electronic and thermal Free Energies -2621.654005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6683 1.7810 -0.8299 2.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0024 -208.0628 -201.0398 7.9439 -4.0142 8.7587

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