GENERAL INFO

Title: 000096489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 F 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: -409.583728847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1706 0.3243 -0.0001 2.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6863 -47.2745 -55.7746 3.4441 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -409.583727588 Eh
Zero-point correction 0.144986 Eh
Thermal correction to Energy 0.153617 Eh
Thermal correction to Enthalpy 0.154561 Eh
Thermal correction to Gibbs Free Energy 0.111893 Eh
Sum of electronic and zero-point Energies -409.438741 Eh
Sum of electronic and thermal Energies -409.430111 Eh
Sum of electronic and thermal Enthalpies -409.429167 Eh
Sum of electronic and thermal Free Energies -409.471834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1332 0.5147 0.0001 2.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1467 -47.8375 -55.7748 -3.7039 -0.0001 0.0000

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