GENERAL INFO

Title: 000121901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 F 1 N 1 O 4
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: -803.496506627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7769 0.1357 -0.3940 3.7999

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5024 -86.5512 -84.5064 5.2704 2.0293 0.7957

JOB |

Energies

Energy Value Units
SCF Done: -803.496493213 Eh
Zero-point correction 0.183371 Eh
Thermal correction to Energy 0.198320 Eh
Thermal correction to Enthalpy 0.199264 Eh
Thermal correction to Gibbs Free Energy 0.140584 Eh
Sum of electronic and zero-point Energies -803.313122 Eh
Sum of electronic and thermal Energies -803.298173 Eh
Sum of electronic and thermal Enthalpies -803.297229 Eh
Sum of electronic and thermal Free Energies -803.355909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7890 -0.0634 0.2830 3.8000

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6301 -86.3789 -84.5334 -5.0726 -2.2789 0.5449

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