GENERAL INFO

Title: 000012903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 F 1 N 2 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: -898.782405222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2748 -0.4919 0.0068 2.3274

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1590 -107.3286 -114.6338 4.7480 -0.1543 -0.0161

JOB |

Energies

Energy Value Units
SCF Done: -898.782397974 Eh
Zero-point correction 0.222187 Eh
Thermal correction to Energy 0.238365 Eh
Thermal correction to Enthalpy 0.239309 Eh
Thermal correction to Gibbs Free Energy 0.174877 Eh
Sum of electronic and zero-point Energies -898.560211 Eh
Sum of electronic and thermal Energies -898.544033 Eh
Sum of electronic and thermal Enthalpies -898.543089 Eh
Sum of electronic and thermal Free Energies -898.607521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2796 0.4694 0.0013 2.3274

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7925 -107.4205 -114.6342 4.6680 0.0172 -0.0351

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