GENERAL INFO

Title: 000246487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27FO3
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: -1140.48786514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0800 -0.0576 -0.9918 5.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.9403 -156.2925 -145.3483 -2.1623 -24.7844 -4.4787

JOB |

Energies

Energy Value Units
SCF Done: -1140.48786812 Eh
Zero-point correction 0.435229 Eh
Thermal correction to Energy 0.458948 Eh
Thermal correction to Enthalpy 0.459892 Eh
Thermal correction to Gibbs Free Energy 0.383522 Eh
Sum of electronic and zero-point Energies -1140.052640 Eh
Sum of electronic and thermal Energies -1140.028920 Eh
Sum of electronic and thermal Enthalpies -1140.027976 Eh
Sum of electronic and thermal Free Energies -1140.104346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0832 0.0874 -0.9724 5.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2606 -156.2571 -145.5245 -1.8199 25.0573 4.3479

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