GENERAL INFO

Title: 000156921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 F 3 O 4
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: -1372.30409342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9620 0.0295 -1.5171 5.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8814 -149.1993 -151.6511 22.9124 -18.4060 7.0396

JOB |

Energies

Energy Value Units
SCF Done: -1372.30404095 Eh
Zero-point correction 0.344863 Eh
Thermal correction to Energy 0.371506 Eh
Thermal correction to Enthalpy 0.372450 Eh
Thermal correction to Gibbs Free Energy 0.280836 Eh
Sum of electronic and zero-point Energies -1371.959178 Eh
Sum of electronic and thermal Energies -1371.932535 Eh
Sum of electronic and thermal Enthalpies -1371.931591 Eh
Sum of electronic and thermal Free Energies -1372.023205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9633 -0.1893 1.5037 5.1895

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8667 -146.8412 -153.9208 -19.1193 -21.8091 -6.2968

Report data Creative Commons License
This HTML file Creative Commons License