GENERAL INFO

Title: 000075711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47891
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: -1065.98817864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0169 2.1573 0.0056 2.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5068 -168.5219 -122.6093 -5.4421 11.4141 6.4949

JOB |

Energies

Energy Value Units
SCF Done: -1065.98814521 Eh
Zero-point correction 0.225817 Eh
Thermal correction to Energy 0.243314 Eh
Thermal correction to Enthalpy 0.244258 Eh
Thermal correction to Gibbs Free Energy 0.179259 Eh
Sum of electronic and zero-point Energies -1065.762328 Eh
Sum of electronic and thermal Energies -1065.744831 Eh
Sum of electronic and thermal Enthalpies -1065.743887 Eh
Sum of electronic and thermal Free Energies -1065.808887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2385 -2.0381 0.0201 2.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2070 -168.7067 -122.6217 -1.0148 -10.7356 8.0959

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