GENERAL INFO

Title: 000041381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 F 3 N 3 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: -1266.79822435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9960 -0.3498 0.6647 4.0659

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2054 -153.1174 -135.4847 1.3875 1.7198 -5.6374

JOB |

Energies

Energy Value Units
SCF Done: -1266.79819499 Eh
Zero-point correction 0.263312 Eh
Thermal correction to Energy 0.285358 Eh
Thermal correction to Enthalpy 0.286302 Eh
Thermal correction to Gibbs Free Energy 0.211314 Eh
Sum of electronic and zero-point Energies -1266.534883 Eh
Sum of electronic and thermal Energies -1266.512837 Eh
Sum of electronic and thermal Enthalpies -1266.511893 Eh
Sum of electronic and thermal Free Energies -1266.586881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0115 0.0080 0.6646 4.0662

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9987 -154.2823 -134.3096 2.4438 0.9573 2.9531

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