GENERAL INFO

Title: 000239758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H29F3O4
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: -1492.46003109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0132 5.2099 2.5820 9.9006

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.6801 -180.9175 -177.3217 8.4608 3.1280 -4.7940

JOB |

Energies

Energy Value Units
SCF Done: -1492.45986563 Eh
Zero-point correction 0.478192 Eh
Thermal correction to Energy 0.506788 Eh
Thermal correction to Enthalpy 0.507732 Eh
Thermal correction to Gibbs Free Energy 0.417108 Eh
Sum of electronic and zero-point Energies -1491.981673 Eh
Sum of electronic and thermal Energies -1491.953078 Eh
Sum of electronic and thermal Enthalpies -1491.952134 Eh
Sum of electronic and thermal Free Energies -1492.042758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4014 -4.9935 1.5842 9.9009

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.4958 -179.7886 -176.1863 6.3337 -0.6206 3.5808

Report data Creative Commons License
This HTML file Creative Commons License