GENERAL INFO

Title: 000274985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169567
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: -526.100764866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5198 -0.0786 -1.9585 2.0279

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5661 -64.4759 -77.4458 -0.0540 -1.6471 -0.5028

JOB |

Energies

Energy Value Units
SCF Done: -526.100769089 Eh
Zero-point correction 0.206371 Eh
Thermal correction to Energy 0.218282 Eh
Thermal correction to Enthalpy 0.219226 Eh
Thermal correction to Gibbs Free Energy 0.167716 Eh
Sum of electronic and zero-point Energies -525.894399 Eh
Sum of electronic and thermal Energies -525.882487 Eh
Sum of electronic and thermal Enthalpies -525.881543 Eh
Sum of electronic and thermal Free Energies -525.933053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5160 0.0001 -1.9611 2.0279

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3963 -64.4563 -77.4871 -0.0019 1.3126 0.0051

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