GENERAL INFO

Title: 000069729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49704
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: -601.281168187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7054 2.4559 0.0142 2.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9786 -76.6237 -78.2085 -7.3147 -0.0575 0.0416

JOB |

Energies

Energy Value Units
SCF Done: -601.281168978 Eh
Zero-point correction 0.210314 Eh
Thermal correction to Energy 0.222574 Eh
Thermal correction to Enthalpy 0.223519 Eh
Thermal correction to Gibbs Free Energy 0.170514 Eh
Sum of electronic and zero-point Energies -601.070855 Eh
Sum of electronic and thermal Energies -601.058595 Eh
Sum of electronic and thermal Enthalpies -601.057650 Eh
Sum of electronic and thermal Free Energies -601.110655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7121 -2.4540 0.0012 2.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1584 -76.7999 -78.2089 -6.9337 0.0028 -0.0488

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