GENERAL INFO

Title: 000176688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 Cl 1 F 1 N 2 O 8
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: -2157.48484610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2936 1.2251 1.2148 4.6273

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4506 -218.4051 -207.3756 -14.0674 12.4607 3.6069

JOB |

Energies

Energy Value Units
SCF Done: -2157.48480734 Eh
Zero-point correction 0.398675 Eh
Thermal correction to Energy 0.430775 Eh
Thermal correction to Enthalpy 0.431719 Eh
Thermal correction to Gibbs Free Energy 0.330842 Eh
Sum of electronic and zero-point Energies -2157.086132 Eh
Sum of electronic and thermal Energies -2157.054033 Eh
Sum of electronic and thermal Enthalpies -2157.053088 Eh
Sum of electronic and thermal Free Energies -2157.153965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4026 1.0940 0.9120 4.6272

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1039 -215.0280 -209.3969 -15.2172 14.4860 4.3322

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