GENERAL INFO

Title: 000258897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11F3O
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: -913.774171244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9049 0.9995 0.1344 5.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2571 -103.6236 -99.1113 -8.8558 -1.1185 -3.0810

JOB |

Energies

Energy Value Units
SCF Done: -913.774122211 Eh
Zero-point correction 0.212741 Eh
Thermal correction to Energy 0.228497 Eh
Thermal correction to Enthalpy 0.229441 Eh
Thermal correction to Gibbs Free Energy 0.165941 Eh
Sum of electronic and zero-point Energies -913.561381 Eh
Sum of electronic and thermal Energies -913.545625 Eh
Sum of electronic and thermal Enthalpies -913.544681 Eh
Sum of electronic and thermal Free Energies -913.608181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9159 -0.8427 0.4489 5.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9936 -105.0287 -98.4812 -9.7392 -1.9236 1.2698

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