GENERAL INFO

Title: 000063792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -1105.25513855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2937 3.2625 1.9963 6.5309

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9283 -141.2254 -122.9020 -18.8053 1.5451 3.1819

JOB |

Energies

Energy Value Units
SCF Done: -1105.25508940 Eh
Zero-point correction 0.252826 Eh
Thermal correction to Energy 0.272174 Eh
Thermal correction to Enthalpy 0.273118 Eh
Thermal correction to Gibbs Free Energy 0.203692 Eh
Sum of electronic and zero-point Energies -1105.002264 Eh
Sum of electronic and thermal Energies -1104.982915 Eh
Sum of electronic and thermal Enthalpies -1104.981971 Eh
Sum of electronic and thermal Free Energies -1105.051397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3263 3.3904 -1.6699 6.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6598 -139.8733 -123.5924 18.5921 3.7295 -5.0611

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