GENERAL INFO

Title: 000064716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 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: -1257.02183787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3445 -3.8933 -2.6670 5.7841

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7266 -194.9578 -161.2862 -23.9867 -13.5887 -13.8506

JOB |

Energies

Energy Value Units
SCF Done: -1257.02188729 Eh
Zero-point correction 0.491051 Eh
Thermal correction to Energy 0.520398 Eh
Thermal correction to Enthalpy 0.521342 Eh
Thermal correction to Gibbs Free Energy 0.429687 Eh
Sum of electronic and zero-point Energies -1256.530836 Eh
Sum of electronic and thermal Energies -1256.501489 Eh
Sum of electronic and thermal Enthalpies -1256.500545 Eh
Sum of electronic and thermal Free Energies -1256.592201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6538 3.2717 3.0679 5.7850

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4278 -186.3907 -164.8346 24.6448 17.4270 -14.6586

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