GENERAL INFO

Title: 000242128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28F2O2
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: -1165.69103275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6963 0.9456 -0.6955 5.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0328 -147.4359 -151.5943 -25.4646 11.0938 0.1992

JOB |

Energies

Energy Value Units
SCF Done: -1165.69105424 Eh
Zero-point correction 0.445281 Eh
Thermal correction to Energy 0.469209 Eh
Thermal correction to Enthalpy 0.470153 Eh
Thermal correction to Gibbs Free Energy 0.393490 Eh
Sum of electronic and zero-point Energies -1165.245774 Eh
Sum of electronic and thermal Energies -1165.221845 Eh
Sum of electronic and thermal Enthalpies -1165.220901 Eh
Sum of electronic and thermal Free Energies -1165.297564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6958 0.9104 -0.7437 5.8159

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1536 -147.8029 -151.3614 -25.9016 10.5078 0.0450

Report data Creative Commons License
This HTML file Creative Commons License