GENERAL INFO

Title: 000280812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17F3NO4P
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: -1500.53963036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4727 -1.6058 1.8379 4.2446

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4052 -131.6297 -137.8921 1.4770 23.2862 4.2134

JOB |

Energies

Energy Value Units
SCF Done: -1500.53960603 Eh
Zero-point correction 0.286836 Eh
Thermal correction to Energy 0.310020 Eh
Thermal correction to Enthalpy 0.310964 Eh
Thermal correction to Gibbs Free Energy 0.229068 Eh
Sum of electronic and zero-point Energies -1500.252770 Eh
Sum of electronic and thermal Energies -1500.229586 Eh
Sum of electronic and thermal Enthalpies -1500.228642 Eh
Sum of electronic and thermal Free Energies -1500.310538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3045 0.3412 2.6409 4.2438

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2570 -127.4492 -137.3326 9.6284 -19.3498 -1.3333

Report data Creative Commons License
This HTML file Creative Commons License