GENERAL INFO

Title: 000103802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 F 3 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: -989.892573481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5806 -4.3028 -1.4616 4.8113

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7887 -115.1499 -118.2677 -6.1981 0.2040 -4.1080

JOB |

Energies

Energy Value Units
SCF Done: -989.892599420 Eh
Zero-point correction 0.226010 Eh
Thermal correction to Energy 0.242159 Eh
Thermal correction to Enthalpy 0.243103 Eh
Thermal correction to Gibbs Free Energy 0.182188 Eh
Sum of electronic and zero-point Energies -989.666589 Eh
Sum of electronic and thermal Energies -989.650441 Eh
Sum of electronic and thermal Enthalpies -989.649496 Eh
Sum of electronic and thermal Free Energies -989.710412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2562 3.1915 1.5366 4.8113

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6400 -106.3390 -118.4755 9.3163 1.6271 -3.3734

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