GENERAL INFO

Title: 000155263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -1341.98461122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9340 -0.3682 -0.6317 2.0676

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2879 -155.9870 -136.0922 -4.1251 -10.0780 5.9141

JOB |

Energies

Energy Value Units
SCF Done: -1341.98459565 Eh
Zero-point correction 0.267010 Eh
Thermal correction to Energy 0.291675 Eh
Thermal correction to Enthalpy 0.292619 Eh
Thermal correction to Gibbs Free Energy 0.206401 Eh
Sum of electronic and zero-point Energies -1341.717586 Eh
Sum of electronic and thermal Energies -1341.692921 Eh
Sum of electronic and thermal Enthalpies -1341.691977 Eh
Sum of electronic and thermal Free Energies -1341.778194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0249 0.2072 0.3649 2.0679

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8896 -155.1317 -134.2203 3.0496 6.0463 7.4625

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