GENERAL INFO

Title: 000242828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7FO2
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: -558.697790666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0311 0.8265 -0.0114 0.8271

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2335 -59.9659 -64.4483 -9.0652 0.1032 0.0231

JOB |

Energies

Energy Value Units
SCF Done: -558.697804244 Eh
Zero-point correction 0.131274 Eh
Thermal correction to Energy 0.141286 Eh
Thermal correction to Enthalpy 0.142231 Eh
Thermal correction to Gibbs Free Energy 0.095323 Eh
Sum of electronic and zero-point Energies -558.566530 Eh
Sum of electronic and thermal Energies -558.556518 Eh
Sum of electronic and thermal Enthalpies -558.555574 Eh
Sum of electronic and thermal Free Energies -558.602482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 -0.8271 0.0000 0.8271

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4939 -60.6817 -64.4475 -9.1358 -0.0010 0.0000

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