GENERAL INFO

Title: 000136291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69747
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: -484.704598424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6474 3.2240 0.0678 3.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4022 -58.7699 -61.1652 3.5692 -0.4430 -0.3575

JOB |

Energies

Energy Value Units
SCF Done: -484.704605324 Eh
Zero-point correction 0.149666 Eh
Thermal correction to Energy 0.159060 Eh
Thermal correction to Enthalpy 0.160004 Eh
Thermal correction to Gibbs Free Energy 0.114844 Eh
Sum of electronic and zero-point Energies -484.554939 Eh
Sum of electronic and thermal Energies -484.545546 Eh
Sum of electronic and thermal Enthalpies -484.544601 Eh
Sum of electronic and thermal Free Energies -484.589761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6823 -3.2175 0.0043 3.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4791 -58.7015 -61.1636 -3.0458 -0.0200 0.0134

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