GENERAL INFO

Title: 000189512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 F 3 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: -998.169280178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2524 4.6621 1.4259 5.8606

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5942 -119.2542 -122.7146 -18.4991 -3.6778 0.1288

JOB |

Energies

Energy Value Units
SCF Done: -998.169206632 Eh
Zero-point correction 0.374660 Eh
Thermal correction to Energy 0.398590 Eh
Thermal correction to Enthalpy 0.399534 Eh
Thermal correction to Gibbs Free Energy 0.313988 Eh
Sum of electronic and zero-point Energies -997.794547 Eh
Sum of electronic and thermal Energies -997.770617 Eh
Sum of electronic and thermal Enthalpies -997.769673 Eh
Sum of electronic and thermal Free Energies -997.855218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2727 4.8086 0.7200 5.8610

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6335 -119.3099 -122.6720 -18.6158 -1.0177 -0.5602

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