GENERAL INFO

Title: 000063472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 F 1 N 3 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: -1066.00786676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0508 4.0973 2.4502 4.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3727 -129.2363 -124.3790 0.6042 20.6046 1.7603

JOB |

Energies

Energy Value Units
SCF Done: -1066.00789986 Eh
Zero-point correction 0.224419 Eh
Thermal correction to Energy 0.242299 Eh
Thermal correction to Enthalpy 0.243243 Eh
Thermal correction to Gibbs Free Energy 0.176968 Eh
Sum of electronic and zero-point Energies -1065.783480 Eh
Sum of electronic and thermal Energies -1065.765601 Eh
Sum of electronic and thermal Enthalpies -1065.764657 Eh
Sum of electronic and thermal Free Energies -1065.830932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9913 1.8163 4.4285 4.8880

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2747 -128.3629 -124.7128 -11.5209 16.5235 -2.7411

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