GENERAL INFO

Title: 000136301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 F 1 O 1
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: -484.711541953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9923 -0.2633 -0.0861 2.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8183 -57.0603 -61.1409 9.7778 -0.2873 -0.2970

JOB |

Energies

Energy Value Units
SCF Done: -484.711542245 Eh
Zero-point correction 0.149725 Eh
Thermal correction to Energy 0.159083 Eh
Thermal correction to Enthalpy 0.160028 Eh
Thermal correction to Gibbs Free Energy 0.114941 Eh
Sum of electronic and zero-point Energies -484.561817 Eh
Sum of electronic and thermal Energies -484.552459 Eh
Sum of electronic and thermal Enthalpies -484.551515 Eh
Sum of electronic and thermal Free Energies -484.596601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9932 0.2711 -0.0009 2.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1284 -57.1082 -61.1528 -9.6964 -0.0047 0.0024

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