GENERAL INFO

Title: 000094612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 F 1 O 1
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: -601.269291848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5286 1.2215 -2.3111 3.0282

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2218 -74.8623 -79.7847 -5.5897 3.9049 8.4296

JOB |

Energies

Energy Value Units
SCF Done: -601.269293628 Eh
Zero-point correction 0.209058 Eh
Thermal correction to Energy 0.221471 Eh
Thermal correction to Enthalpy 0.222415 Eh
Thermal correction to Gibbs Free Energy 0.170297 Eh
Sum of electronic and zero-point Energies -601.060236 Eh
Sum of electronic and thermal Energies -601.047823 Eh
Sum of electronic and thermal Enthalpies -601.046878 Eh
Sum of electronic and thermal Free Energies -601.098996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4615 0.0155 -2.6523 3.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3629 -68.1851 -85.8659 -0.0331 6.1596 0.0763

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