GENERAL INFO

Title: 000108646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 F 1 O 3
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: -902.616894331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7345 0.8799 -1.9827 2.7774

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0626 -100.1635 -105.5782 -0.1414 1.1781 -5.9615

JOB |

Energies

Energy Value Units
SCF Done: -902.616857539 Eh
Zero-point correction 0.220469 Eh
Thermal correction to Energy 0.236652 Eh
Thermal correction to Enthalpy 0.237596 Eh
Thermal correction to Gibbs Free Energy 0.174115 Eh
Sum of electronic and zero-point Energies -902.396389 Eh
Sum of electronic and thermal Energies -902.380206 Eh
Sum of electronic and thermal Enthalpies -902.379262 Eh
Sum of electronic and thermal Free Energies -902.442742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7393 -1.3173 -1.7189 2.7776

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9608 -97.4472 -108.2173 -0.7373 -1.2212 3.8949

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