GENERAL INFO

Title: 000251592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27FO5
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: -1290.75471646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0756 -2.1763 3.2190 6.3922

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.5442 -154.0541 -160.5292 -4.5242 19.3136 -2.0576

JOB |

Energies

Energy Value Units
SCF Done: -1290.75470223 Eh
Zero-point correction 0.442274 Eh
Thermal correction to Energy 0.468221 Eh
Thermal correction to Enthalpy 0.469165 Eh
Thermal correction to Gibbs Free Energy 0.389125 Eh
Sum of electronic and zero-point Energies -1290.312428 Eh
Sum of electronic and thermal Energies -1290.286481 Eh
Sum of electronic and thermal Enthalpies -1290.285537 Eh
Sum of electronic and thermal Free Energies -1290.365578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9710 2.1624 3.3865 6.3918

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.7351 -154.5456 -161.0099 -5.2664 -20.5851 1.6698

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