GENERAL INFO

Title: 000268724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5FO3
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: -594.573587573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5491 -2.5089 -0.1171 2.9509

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0995 -59.4411 -63.7837 -4.3115 0.0694 -0.0708

JOB |

Energies

Energy Value Units
SCF Done: -594.573565544 Eh
Zero-point correction 0.107509 Eh
Thermal correction to Energy 0.116907 Eh
Thermal correction to Enthalpy 0.117851 Eh
Thermal correction to Gibbs Free Energy 0.072211 Eh
Sum of electronic and zero-point Energies -594.466056 Eh
Sum of electronic and thermal Energies -594.456658 Eh
Sum of electronic and thermal Enthalpies -594.455714 Eh
Sum of electronic and thermal Free Energies -594.501355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3719 2.6125 0.0056 2.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4646 -59.7339 -63.7803 -3.9125 0.0093 0.0022

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