GENERAL INFO

Title: 000144604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 F 2 N 3 P 3
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: -2312.27765373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0599 -1.9568 7.2740 7.5329

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4190 -179.7589 -220.8670 2.6796 -5.9080 6.8947

JOB |

Energies

Energy Value Units
SCF Done: -2312.27764142 Eh
Zero-point correction 0.380131 Eh
Thermal correction to Energy 0.409791 Eh
Thermal correction to Enthalpy 0.410735 Eh
Thermal correction to Gibbs Free Energy 0.314204 Eh
Sum of electronic and zero-point Energies -2311.897510 Eh
Sum of electronic and thermal Energies -2311.867851 Eh
Sum of electronic and thermal Enthalpies -2311.866907 Eh
Sum of electronic and thermal Free Energies -2311.963437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4886 1.6100 -7.3418 7.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6896 -179.6344 -218.9952 -2.0911 3.9224 5.4102

Report data Creative Commons License
This HTML file Creative Commons License