GENERAL INFO

Title: 000284240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13FN2O4
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: -898.062720981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3172 -3.5756 -0.8191 4.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1111 -106.1222 -97.4985 5.4386 -6.0021 -4.4445

JOB |

Energies

Energy Value Units
SCF Done: -898.062775654 Eh
Zero-point correction 0.230236 Eh
Thermal correction to Energy 0.246650 Eh
Thermal correction to Enthalpy 0.247594 Eh
Thermal correction to Gibbs Free Energy 0.184786 Eh
Sum of electronic and zero-point Energies -897.832540 Eh
Sum of electronic and thermal Energies -897.816126 Eh
Sum of electronic and thermal Enthalpies -897.815182 Eh
Sum of electronic and thermal Free Energies -897.877989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6467 3.2910 0.5720 4.9454

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4938 -107.5638 -96.8809 -5.2816 6.3331 -4.0909

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