GENERAL INFO

Title: 000223103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6FIO
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -456.273801660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1617 -3.0049 -0.0005 3.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5542 -63.5220 -75.0356 6.4057 0.0011 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -456.273829494 Eh
Zero-point correction 0.111420 Eh
Thermal correction to Energy 0.121006 Eh
Thermal correction to Enthalpy 0.121950 Eh
Thermal correction to Gibbs Free Energy 0.074780 Eh
Sum of electronic and zero-point Energies -456.162410 Eh
Sum of electronic and thermal Energies -456.152823 Eh
Sum of electronic and thermal Enthalpies -456.151879 Eh
Sum of electronic and thermal Free Energies -456.199049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9790 3.5694 0.0005 3.7012

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1324 -60.7489 -75.0368 10.0786 0.0012 0.0026

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