GENERAL INFO

Title: 000202121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 F 7 O 2 P 1
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: -1889.10109534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9403 -4.5761 1.8420 6.9814

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1970 -170.0384 -179.3913 1.1844 -11.3129 2.5513

JOB |

Energies

Energy Value Units
SCF Done: -1889.10107674 Eh
Zero-point correction 0.392751 Eh
Thermal correction to Energy 0.424665 Eh
Thermal correction to Enthalpy 0.425609 Eh
Thermal correction to Gibbs Free Energy 0.322141 Eh
Sum of electronic and zero-point Energies -1888.708326 Eh
Sum of electronic and thermal Energies -1888.676412 Eh
Sum of electronic and thermal Enthalpies -1888.675468 Eh
Sum of electronic and thermal Free Energies -1888.778936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0876 4.5219 -1.5535 6.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7654 -170.5896 -178.2916 -1.6376 11.0757 4.0293

Report data Creative Commons License
This HTML file Creative Commons License