GENERAL INFO

Title: 000063783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40407
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: -1066.00760049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7813 4.2659 -0.0390 5.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2657 -130.7702 -119.5939 -0.1994 -0.0823 -0.0838

JOB |

Energies

Energy Value Units
SCF Done: -1066.00760300 Eh
Zero-point correction 0.224160 Eh
Thermal correction to Energy 0.241241 Eh
Thermal correction to Enthalpy 0.242185 Eh
Thermal correction to Gibbs Free Energy 0.178463 Eh
Sum of electronic and zero-point Energies -1065.783443 Eh
Sum of electronic and thermal Energies -1065.766362 Eh
Sum of electronic and thermal Enthalpies -1065.765418 Eh
Sum of electronic and thermal Free Energies -1065.829140 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7405 4.2919 -0.0739 5.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0540 -130.7473 -119.6065 0.0973 0.0322 0.4075

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