GENERAL INFO

Title: 000271276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9FN2O4
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: -857.563472558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7705 -1.9432 -0.9297 5.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9317 -96.6818 -88.7061 16.1335 -0.7433 0.2346

JOB |

Energies

Energy Value Units
SCF Done: -857.563473871 Eh
Zero-point correction 0.180772 Eh
Thermal correction to Energy 0.194053 Eh
Thermal correction to Enthalpy 0.194997 Eh
Thermal correction to Gibbs Free Energy 0.139487 Eh
Sum of electronic and zero-point Energies -857.382702 Eh
Sum of electronic and thermal Energies -857.369421 Eh
Sum of electronic and thermal Enthalpies -857.368477 Eh
Sum of electronic and thermal Free Energies -857.423987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7647 -2.1179 0.4567 5.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3283 -96.1258 -89.4278 -15.1996 -5.0688 -2.2551

Report data Creative Commons License
This HTML file Creative Commons License