GENERAL INFO

Title: 000017270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 F 1 N 1 O 2
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: -882.718247994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8334 -2.7834 -1.9858 4.4406

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5087 -102.4871 -110.0861 -6.7116 -9.0174 0.4514

JOB |

Energies

Energy Value Units
SCF Done: -882.718247387 Eh
Zero-point correction 0.231851 Eh
Thermal correction to Energy 0.248087 Eh
Thermal correction to Enthalpy 0.249031 Eh
Thermal correction to Gibbs Free Energy 0.187767 Eh
Sum of electronic and zero-point Energies -882.486397 Eh
Sum of electronic and thermal Energies -882.470161 Eh
Sum of electronic and thermal Enthalpies -882.469217 Eh
Sum of electronic and thermal Free Energies -882.530481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8189 2.7650 2.0317 4.4406

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1416 -102.1777 -110.2435 6.2614 8.8724 0.6751

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