GENERAL INFO

Title: 000130779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 F 3 O 3
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: -986.761377431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4194 1.7807 0.0278 5.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1034 -118.9290 -104.4272 -6.4659 1.4098 1.1080

JOB |

Energies

Energy Value Units
SCF Done: -986.761361864 Eh
Zero-point correction 0.186531 Eh
Thermal correction to Energy 0.202501 Eh
Thermal correction to Enthalpy 0.203445 Eh
Thermal correction to Gibbs Free Energy 0.142506 Eh
Sum of electronic and zero-point Energies -986.574831 Eh
Sum of electronic and thermal Energies -986.558861 Eh
Sum of electronic and thermal Enthalpies -986.557917 Eh
Sum of electronic and thermal Free Energies -986.618856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3640 -1.9412 -0.0053 5.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6339 -119.5998 -104.3838 -5.8558 -0.0088 0.0038

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