GENERAL INFO

Title: 000071616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 F 3 N 5 O 1
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: -1265.05755927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3182 0.5699 -0.8402 1.0640

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6785 -148.6306 -139.7970 -1.1652 -8.2778 -3.2649

JOB |

Energies

Energy Value Units
SCF Done: -1265.05758213 Eh
Zero-point correction 0.282973 Eh
Thermal correction to Energy 0.304521 Eh
Thermal correction to Enthalpy 0.305465 Eh
Thermal correction to Gibbs Free Energy 0.230970 Eh
Sum of electronic and zero-point Energies -1264.774609 Eh
Sum of electronic and thermal Energies -1264.753061 Eh
Sum of electronic and thermal Enthalpies -1264.752117 Eh
Sum of electronic and thermal Free Energies -1264.826612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3118 -0.3981 0.9363 1.0641

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6069 -149.6426 -138.9125 2.9070 7.8592 -1.3741

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