GENERAL INFO

Title: 000223104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6FNO3
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: -649.750376184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9017 -1.1162 -0.4831 6.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4595 -68.3230 -67.9183 -2.2438 0.6099 -0.0411

JOB |

Energies

Energy Value Units
SCF Done: -649.750371478 Eh
Zero-point correction 0.122900 Eh
Thermal correction to Energy 0.133685 Eh
Thermal correction to Enthalpy 0.134629 Eh
Thermal correction to Gibbs Free Energy 0.085363 Eh
Sum of electronic and zero-point Energies -649.627472 Eh
Sum of electronic and thermal Energies -649.616686 Eh
Sum of electronic and thermal Enthalpies -649.615742 Eh
Sum of electronic and thermal Free Energies -649.665009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9508 -0.9495 0.0089 6.0260

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0101 -68.3644 -68.0888 2.6602 0.0348 -0.0111

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