GENERAL INFO

Title: 000290041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11FN2O4
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: -896.829948190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -0.0349 -3.8804 3.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0276 -111.6361 -99.4467 0.4635 -14.1953 7.1166

JOB |

Energies

Energy Value Units
SCF Done: -896.829940129 Eh
Zero-point correction 0.206219 Eh
Thermal correction to Energy 0.222106 Eh
Thermal correction to Enthalpy 0.223050 Eh
Thermal correction to Gibbs Free Energy 0.161224 Eh
Sum of electronic and zero-point Energies -896.623721 Eh
Sum of electronic and thermal Energies -896.607834 Eh
Sum of electronic and thermal Enthalpies -896.606890 Eh
Sum of electronic and thermal Free Energies -896.668716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1084 -1.6282 3.5208 3.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2596 -114.5419 -97.2880 -6.6321 12.1607 -0.3059

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