GENERAL INFO

Title: 000150623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 F 1 N 3 O 6
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: -1140.52807584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3020 1.7060 -1.2908 10.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8213 -125.4093 -118.9195 6.1525 1.4020 0.1918

JOB |

Energies

Energy Value Units
SCF Done: -1140.52805073 Eh
Zero-point correction 0.238276 Eh
Thermal correction to Energy 0.256999 Eh
Thermal correction to Enthalpy 0.257944 Eh
Thermal correction to Gibbs Free Energy 0.190161 Eh
Sum of electronic and zero-point Energies -1140.289775 Eh
Sum of electronic and thermal Energies -1140.271051 Eh
Sum of electronic and thermal Enthalpies -1140.270107 Eh
Sum of electronic and thermal Free Energies -1140.337890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2142 -1.8336 1.7370 10.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5535 -125.4367 -118.5293 -5.9041 -1.7543 0.0818

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