GENERAL INFO

Title: 000036683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 F 3 N 3 O 5
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: -1381.20942408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6503 -0.4714 0.7010 5.7131

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1851 -169.1995 -143.3082 0.9961 -8.9882 6.9041

JOB |

Energies

Energy Value Units
SCF Done: -1381.20938227 Eh
Zero-point correction 0.298623 Eh
Thermal correction to Energy 0.320934 Eh
Thermal correction to Enthalpy 0.321878 Eh
Thermal correction to Gibbs Free Energy 0.245962 Eh
Sum of electronic and zero-point Energies -1380.910759 Eh
Sum of electronic and thermal Energies -1380.888448 Eh
Sum of electronic and thermal Enthalpies -1380.887504 Eh
Sum of electronic and thermal Free Energies -1380.963420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5901 -0.9611 -0.6890 5.7138

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5141 -168.1412 -143.1528 -6.1985 -6.8391 8.4305

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