GENERAL INFO

Title: 000108830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 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: -991.082715738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6077 2.0701 0.7382 4.2244

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2156 -112.7375 -111.3863 3.5464 -11.9649 1.7728

JOB |

Energies

Energy Value Units
SCF Done: -991.082689818 Eh
Zero-point correction 0.245547 Eh
Thermal correction to Energy 0.263405 Eh
Thermal correction to Enthalpy 0.264349 Eh
Thermal correction to Gibbs Free Energy 0.194310 Eh
Sum of electronic and zero-point Energies -990.837143 Eh
Sum of electronic and thermal Energies -990.819285 Eh
Sum of electronic and thermal Enthalpies -990.818341 Eh
Sum of electronic and thermal Free Energies -990.888380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5524 -0.0296 -2.2859 4.2244

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2538 -111.4185 -111.6674 -10.7297 -1.2673 1.8467

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