GENERAL INFO

Title: 000230167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9F3O2
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: -949.689771445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1648 0.8080 2.2260 3.9527

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2452 -101.5908 -102.9173 7.0236 4.5830 -6.6627

JOB |

Energies

Energy Value Units
SCF Done: -949.689784080 Eh
Zero-point correction 0.190019 Eh
Thermal correction to Energy 0.205089 Eh
Thermal correction to Enthalpy 0.206033 Eh
Thermal correction to Gibbs Free Energy 0.145058 Eh
Sum of electronic and zero-point Energies -949.499765 Eh
Sum of electronic and thermal Energies -949.484695 Eh
Sum of electronic and thermal Enthalpies -949.483751 Eh
Sum of electronic and thermal Free Energies -949.544726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4100 1.1997 -1.5998 3.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3447 -94.9395 -104.8398 -2.8331 -9.1970 0.8066

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