GENERAL INFO

Title: 000103970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 F 7 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: -1390.30348292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2000 1.4470 2.8994 6.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7934 -138.9301 -136.9521 -5.5984 -1.7623 -2.3961

JOB |

Energies

Energy Value Units
SCF Done: -1390.30343527 Eh
Zero-point correction 0.269938 Eh
Thermal correction to Energy 0.293110 Eh
Thermal correction to Enthalpy 0.294054 Eh
Thermal correction to Gibbs Free Energy 0.216570 Eh
Sum of electronic and zero-point Energies -1390.033498 Eh
Sum of electronic and thermal Energies -1390.010326 Eh
Sum of electronic and thermal Enthalpies -1390.009381 Eh
Sum of electronic and thermal Free Energies -1390.086866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3373 -0.9926 2.8408 6.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0318 -139.1706 -137.5945 -4.8972 1.6679 2.7146

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