GENERAL INFO

Title: 000158323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 F 1 N 2 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: -1166.58528874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9590 -0.3450 1.3167 5.1424

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1873 -137.1809 -134.0824 1.6439 -7.3335 -4.3730

JOB |

Energies

Energy Value Units
SCF Done: -1166.58525092 Eh
Zero-point correction 0.298823 Eh
Thermal correction to Energy 0.320210 Eh
Thermal correction to Enthalpy 0.321154 Eh
Thermal correction to Gibbs Free Energy 0.244652 Eh
Sum of electronic and zero-point Energies -1166.286428 Eh
Sum of electronic and thermal Energies -1166.265041 Eh
Sum of electronic and thermal Enthalpies -1166.264097 Eh
Sum of electronic and thermal Free Energies -1166.340599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0484 0.7020 0.6793 5.1420

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2243 -135.2059 -137.7323 3.2663 9.0160 4.4677

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