GENERAL INFO

Title: 000274986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13F
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: -526.102571733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4050 0.5963 -2.0873 2.2082

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0667 -67.3412 -75.8507 -0.1814 -1.2042 5.0848

JOB |

Energies

Energy Value Units
SCF Done: -526.102551684 Eh
Zero-point correction 0.206044 Eh
Thermal correction to Energy 0.217740 Eh
Thermal correction to Enthalpy 0.218685 Eh
Thermal correction to Gibbs Free Energy 0.167533 Eh
Sum of electronic and zero-point Energies -525.896507 Eh
Sum of electronic and thermal Energies -525.884811 Eh
Sum of electronic and thermal Enthalpies -525.883867 Eh
Sum of electronic and thermal Free Energies -525.935019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3796 0.5117 2.1141 2.2081

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9712 -65.0337 -78.2611 0.6890 0.5177 -1.0836

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