GENERAL INFO

Title: 000072448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 F 1 N 4 O 3
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: -1162.97072053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8932 -5.5975 0.7235 8.9090

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1864 -139.4375 -135.3264 -1.1323 -2.1187 0.6936

JOB |

Energies

Energy Value Units
SCF Done: -1162.97071637 Eh
Zero-point correction 0.315318 Eh
Thermal correction to Energy 0.337218 Eh
Thermal correction to Enthalpy 0.338162 Eh
Thermal correction to Gibbs Free Energy 0.262896 Eh
Sum of electronic and zero-point Energies -1162.655398 Eh
Sum of electronic and thermal Energies -1162.633499 Eh
Sum of electronic and thermal Enthalpies -1162.632554 Eh
Sum of electronic and thermal Free Energies -1162.707821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9150 5.5883 -0.5712 8.9091

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4753 -139.5150 -135.3203 1.6192 2.0644 0.6528

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