GENERAL INFO

Title: 000011408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 F 1 O 2
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: -715.685468434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5152 3.1024 1.8072 3.6272

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5530 -88.9349 -91.5326 2.5133 13.5240 -0.4504

JOB |

Energies

Energy Value Units
SCF Done: -715.685477493 Eh
Zero-point correction 0.244604 Eh
Thermal correction to Energy 0.259808 Eh
Thermal correction to Enthalpy 0.260752 Eh
Thermal correction to Gibbs Free Energy 0.199123 Eh
Sum of electronic and zero-point Energies -715.440874 Eh
Sum of electronic and thermal Energies -715.425670 Eh
Sum of electronic and thermal Enthalpies -715.424726 Eh
Sum of electronic and thermal Free Energies -715.486355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4706 -3.0445 -1.9149 3.6273

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2519 -89.1637 -91.3319 -1.0102 -13.0267 -0.4746

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