GENERAL INFO

Title: 000182114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 F 1 O 2
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: -558.692493549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1432 -1.1398 0.0258 1.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2202 -55.4321 -64.4992 10.2479 -0.2300 -0.0289

JOB |

Energies

Energy Value Units
SCF Done: -558.692485534 Eh
Zero-point correction 0.131226 Eh
Thermal correction to Energy 0.141037 Eh
Thermal correction to Enthalpy 0.141981 Eh
Thermal correction to Gibbs Free Energy 0.095678 Eh
Sum of electronic and zero-point Energies -558.561260 Eh
Sum of electronic and thermal Energies -558.551448 Eh
Sum of electronic and thermal Enthalpies -558.550504 Eh
Sum of electronic and thermal Free Energies -558.596808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1733 1.1359 0.0017 1.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7715 -54.8283 -64.4966 9.9708 -0.0084 0.0023

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