GENERAL INFO

Title: 000252734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7FO2
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: -672.869449106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2712 3.7654 -0.1227 3.9761

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0946 -76.2212 -82.6696 -8.9106 -0.9681 0.4797

JOB |

Energies

Energy Value Units
SCF Done: -672.869434220 Eh
Zero-point correction 0.150277 Eh
Thermal correction to Energy 0.161059 Eh
Thermal correction to Enthalpy 0.162003 Eh
Thermal correction to Gibbs Free Energy 0.113193 Eh
Sum of electronic and zero-point Energies -672.719157 Eh
Sum of electronic and thermal Energies -672.708375 Eh
Sum of electronic and thermal Enthalpies -672.707431 Eh
Sum of electronic and thermal Free Energies -672.756241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1892 3.7941 0.0048 3.9761

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5637 -75.8565 -82.7460 8.5715 0.0029 -0.0283

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