GENERAL INFO

Title: 000137546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70922
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: -484.709659362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4454 -0.4224 -0.0131 2.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5869 -54.2101 -60.9888 8.6356 -0.0789 -0.0440

JOB |

Energies

Energy Value Units
SCF Done: -484.709648075 Eh
Zero-point correction 0.148935 Eh
Thermal correction to Energy 0.158738 Eh
Thermal correction to Enthalpy 0.159682 Eh
Thermal correction to Gibbs Free Energy 0.113778 Eh
Sum of electronic and zero-point Energies -484.560713 Eh
Sum of electronic and thermal Energies -484.550911 Eh
Sum of electronic and thermal Enthalpies -484.549966 Eh
Sum of electronic and thermal Free Energies -484.595870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4570 -0.3498 0.0027 2.4818

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1284 -54.7231 -60.9886 -8.5904 0.0056 0.0024

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