GENERAL INFO

Title: 000223102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6FIO
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: -456.270410398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6966 3.3403 -0.0011 3.7465

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0453 -69.0548 -75.1161 -9.0507 0.0024 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -456.270377183 Eh
Zero-point correction 0.111417 Eh
Thermal correction to Energy 0.121035 Eh
Thermal correction to Enthalpy 0.121979 Eh
Thermal correction to Gibbs Free Energy 0.074707 Eh
Sum of electronic and zero-point Energies -456.158960 Eh
Sum of electronic and thermal Energies -456.149343 Eh
Sum of electronic and thermal Enthalpies -456.148398 Eh
Sum of electronic and thermal Free Energies -456.195670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5877 -3.3936 0.0002 3.7467

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9480 -68.9297 -75.1162 13.9953 -0.0007 0.0000

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