GENERAL INFO

Title: 000133967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 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: -914.076642784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8526 -0.5896 -2.7020 4.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8251 -127.2683 -127.7609 6.5780 13.3616 1.4750

JOB |

Energies

Energy Value Units
SCF Done: -914.076667294 Eh
Zero-point correction 0.417958 Eh
Thermal correction to Energy 0.437344 Eh
Thermal correction to Enthalpy 0.438288 Eh
Thermal correction to Gibbs Free Energy 0.371838 Eh
Sum of electronic and zero-point Energies -913.658709 Eh
Sum of electronic and thermal Energies -913.639324 Eh
Sum of electronic and thermal Enthalpies -913.638379 Eh
Sum of electronic and thermal Free Energies -913.704829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8404 0.5613 2.7254 4.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6908 -127.4697 -127.7984 -6.3588 -13.6599 1.3711

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