GENERAL INFO

Title: 000095348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61037
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: -484.715095963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0674 -2.2681 1.7028 4.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9709 -57.7958 -62.3753 5.1804 -0.8374 -0.1691

JOB |

Energies

Energy Value Units
SCF Done: -484.715095352 Eh
Zero-point correction 0.149331 Eh
Thermal correction to Energy 0.158758 Eh
Thermal correction to Enthalpy 0.159703 Eh
Thermal correction to Gibbs Free Energy 0.114531 Eh
Sum of electronic and zero-point Energies -484.565764 Eh
Sum of electronic and thermal Energies -484.556337 Eh
Sum of electronic and thermal Enthalpies -484.555393 Eh
Sum of electronic and thermal Free Energies -484.600564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2187 2.6477 0.2854 4.1776

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7824 -57.4038 -61.7870 5.3946 -0.3014 -1.2043

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