GENERAL INFO

Title: 000042720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -985.879910808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2282 -0.8228 -2.0186 4.7570

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2200 -124.0982 -126.6905 1.6334 2.1126 1.4442

JOB |

Energies

Energy Value Units
SCF Done: -985.879901583 Eh
Zero-point correction 0.364498 Eh
Thermal correction to Energy 0.385154 Eh
Thermal correction to Enthalpy 0.386098 Eh
Thermal correction to Gibbs Free Energy 0.314359 Eh
Sum of electronic and zero-point Energies -985.515404 Eh
Sum of electronic and thermal Energies -985.494748 Eh
Sum of electronic and thermal Enthalpies -985.493803 Eh
Sum of electronic and thermal Free Energies -985.565543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1747 1.9648 1.1585 4.7572

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2065 -123.1935 -127.5613 -1.4470 -1.1697 -0.4515

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