GENERAL INFO

Title: 000255970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28F2O3
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: -1240.84412932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8939 1.1766 -1.4337 6.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.4380 -156.5965 -152.5131 1.4732 -24.8667 3.2280

JOB |

Energies

Energy Value Units
SCF Done: -1240.84413376 Eh
Zero-point correction 0.449948 Eh
Thermal correction to Energy 0.475099 Eh
Thermal correction to Enthalpy 0.476043 Eh
Thermal correction to Gibbs Free Energy 0.397314 Eh
Sum of electronic and zero-point Energies -1240.394186 Eh
Sum of electronic and thermal Energies -1240.369035 Eh
Sum of electronic and thermal Enthalpies -1240.368091 Eh
Sum of electronic and thermal Free Energies -1240.446820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9014 -1.1181 1.4487 6.1786

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8225 -156.6728 -152.6453 -1.2834 25.1047 3.0518

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