GENERAL INFO

Title: 000246790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H3F7N2O
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: -1036.79877113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8270 0.5470 1.6490 3.3182

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3805 -78.6262 -81.8957 2.1390 1.3608 2.0327

JOB |

Energies

Energy Value Units
SCF Done: -1036.79880333 Eh
Zero-point correction 0.086616 Eh
Thermal correction to Energy 0.101125 Eh
Thermal correction to Enthalpy 0.102069 Eh
Thermal correction to Gibbs Free Energy 0.043836 Eh
Sum of electronic and zero-point Energies -1036.712187 Eh
Sum of electronic and thermal Energies -1036.697678 Eh
Sum of electronic and thermal Enthalpies -1036.696734 Eh
Sum of electronic and thermal Free Energies -1036.754968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0075 -0.1787 -1.3910 3.3185

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5508 -79.8113 -81.2674 -2.1364 -0.5625 2.3197

Report data Creative Commons License
This HTML file Creative Commons License