GENERAL INFO

Title: 000040183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Cl 2 F 1 N 1 O 5
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: -1987.57201816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0601 -0.0533 1.5367 4.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5301 -134.0751 -146.8732 3.6800 -4.6523 -8.4322

JOB |

Energies

Energy Value Units
SCF Done: -1987.57195146 Eh
Zero-point correction 0.195186 Eh
Thermal correction to Energy 0.216669 Eh
Thermal correction to Enthalpy 0.217613 Eh
Thermal correction to Gibbs Free Energy 0.139998 Eh
Sum of electronic and zero-point Energies -1987.376765 Eh
Sum of electronic and thermal Energies -1987.355283 Eh
Sum of electronic and thermal Enthalpies -1987.354339 Eh
Sum of electronic and thermal Free Energies -1987.431954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0175 0.5960 1.5327 4.3411

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8942 -130.6959 -150.2809 6.0162 3.7069 3.0851

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