GENERAL INFO

Title: 000088830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 8 F 6 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: -1249.32458214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0008 -0.0005 -2.4344 5.5619

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7080 -137.9080 -128.9040 0.0043 -7.5164 -0.0178

JOB |

Energies

Energy Value Units
SCF Done: -1249.32457945 Eh
Zero-point correction 0.192992 Eh
Thermal correction to Energy 0.209488 Eh
Thermal correction to Enthalpy 0.210432 Eh
Thermal correction to Gibbs Free Energy 0.148030 Eh
Sum of electronic and zero-point Energies -1249.131588 Eh
Sum of electronic and thermal Energies -1249.115092 Eh
Sum of electronic and thermal Enthalpies -1249.114148 Eh
Sum of electronic and thermal Free Energies -1249.176549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9769 0.0026 2.4829 5.5619

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1183 -137.9082 -128.8582 -0.0016 8.0037 -0.0060

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