GENERAL INFO

Title: 000158039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 F 3 N 1 O 4
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: -1271.81689883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8760 -0.3107 2.6965 5.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4573 -120.2107 -143.9006 4.3082 -6.4957 -2.8645

JOB |

Energies

Energy Value Units
SCF Done: -1271.81687789 Eh
Zero-point correction 0.274111 Eh
Thermal correction to Energy 0.296815 Eh
Thermal correction to Enthalpy 0.297759 Eh
Thermal correction to Gibbs Free Energy 0.218027 Eh
Sum of electronic and zero-point Energies -1271.542767 Eh
Sum of electronic and thermal Energies -1271.520063 Eh
Sum of electronic and thermal Enthalpies -1271.519119 Eh
Sum of electronic and thermal Free Energies -1271.598851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9044 0.0002 -2.6626 5.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3839 -119.7529 -143.8477 -4.0217 -6.6439 3.4378

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