GENERAL INFO

Title: 000076086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -522.774274411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2071 -0.6894 2.7440 2.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4732 -61.9349 -68.8501 1.2549 8.4439 -4.1653

JOB |

Energies

Energy Value Units
SCF Done: -522.774271106 Eh
Zero-point correction 0.154084 Eh
Thermal correction to Energy 0.164582 Eh
Thermal correction to Enthalpy 0.165527 Eh
Thermal correction to Gibbs Free Energy 0.115675 Eh
Sum of electronic and zero-point Energies -522.620187 Eh
Sum of electronic and thermal Energies -522.609689 Eh
Sum of electronic and thermal Enthalpies -522.608745 Eh
Sum of electronic and thermal Free Energies -522.658596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2147 -0.8661 -2.6927 2.8367

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1648 -61.5426 -69.6092 -0.2735 7.7030 3.8790

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