GENERAL INFO

Title: 000054222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 F 1 O 3
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: -868.086801204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6697 0.9163 -1.6163 2.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2297 -95.1989 -102.6737 -15.8788 2.2907 2.6336

JOB |

Energies

Energy Value Units
SCF Done: -868.086820087 Eh
Zero-point correction 0.279778 Eh
Thermal correction to Energy 0.298305 Eh
Thermal correction to Enthalpy 0.299249 Eh
Thermal correction to Gibbs Free Energy 0.228511 Eh
Sum of electronic and zero-point Energies -867.807042 Eh
Sum of electronic and thermal Energies -867.788515 Eh
Sum of electronic and thermal Enthalpies -867.787571 Eh
Sum of electronic and thermal Free Energies -867.858309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9444 0.3232 -1.5349 2.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4186 -102.1402 -104.3857 -20.3000 5.9560 4.6587

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