GENERAL INFO

Title: 000269854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13FN4O4
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: -1045.43628471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6952 -4.6367 2.0650 6.9143

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2270 -128.0071 -117.8922 -5.0033 -0.8339 6.7240

JOB |

Energies

Energy Value Units
SCF Done: -1045.43627643 Eh
Zero-point correction 0.245524 Eh
Thermal correction to Energy 0.262664 Eh
Thermal correction to Enthalpy 0.263608 Eh
Thermal correction to Gibbs Free Energy 0.199980 Eh
Sum of electronic and zero-point Energies -1045.190752 Eh
Sum of electronic and thermal Energies -1045.173612 Eh
Sum of electronic and thermal Enthalpies -1045.172668 Eh
Sum of electronic and thermal Free Energies -1045.236296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5747 -5.1269 -0.7674 6.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1061 -130.1751 -114.9473 4.5923 -1.0208 -1.9409

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