GENERAL INFO

Title: 000277231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11FO3
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: -940.616725264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4290 2.4222 -0.2207 5.0529

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0230 -111.5626 -118.1851 6.5988 -0.7593 -0.9007

JOB |

Energies

Energy Value Units
SCF Done: -940.616739070 Eh
Zero-point correction 0.226085 Eh
Thermal correction to Energy 0.241921 Eh
Thermal correction to Enthalpy 0.242866 Eh
Thermal correction to Gibbs Free Energy 0.179912 Eh
Sum of electronic and zero-point Energies -940.390654 Eh
Sum of electronic and thermal Energies -940.374818 Eh
Sum of electronic and thermal Enthalpies -940.373873 Eh
Sum of electronic and thermal Free Energies -940.436827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4513 -2.3916 0.0037 5.0531

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9611 -111.7604 -118.2955 6.4088 0.2127 0.3059

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