GENERAL INFO

Title: 000112160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 F 13 N 1 O 2
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: -1806.12547368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1474 0.4929 0.2834 1.2805

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0570 -137.8819 -136.6873 -0.1115 -1.0985 -1.9887

JOB |

Energies

Energy Value Units
SCF Done: -1806.12553367 Eh
Zero-point correction 0.087459 Eh
Thermal correction to Energy 0.111497 Eh
Thermal correction to Enthalpy 0.112442 Eh
Thermal correction to Gibbs Free Energy 0.029677 Eh
Sum of electronic and zero-point Energies -1806.038075 Eh
Sum of electronic and thermal Energies -1806.014036 Eh
Sum of electronic and thermal Enthalpies -1806.013092 Eh
Sum of electronic and thermal Free Energies -1806.095856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0971 0.4508 -0.4824 1.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2390 -136.6026 -137.9103 0.0864 -1.4523 1.8961

Report data Creative Commons License
This HTML file Creative Commons License