GENERAL INFO

Title: 000213052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18F6N5O4PS
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: -2607.45525686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3362 1.3867 -2.9125 3.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.2663 -210.0733 -218.8251 -30.2994 -8.3468 -4.0386

JOB |

Energies

Energy Value Units
SCF Done: -2607.45521005 Eh
Zero-point correction 0.361969 Eh
Thermal correction to Energy 0.396841 Eh
Thermal correction to Enthalpy 0.397785 Eh
Thermal correction to Gibbs Free Energy 0.286766 Eh
Sum of electronic and zero-point Energies -2607.093241 Eh
Sum of electronic and thermal Energies -2607.058369 Eh
Sum of electronic and thermal Enthalpies -2607.057425 Eh
Sum of electronic and thermal Free Energies -2607.168444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5737 -1.5898 -2.6808 3.4915

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.8992 -199.4325 -215.5849 -27.1489 8.1282 -2.2191

Report data Creative Commons License
This HTML file Creative Commons License