GENERAL INFO

Title: 000183120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 Cl 2 F 6 N 5 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: -2668.56047061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9217 0.9347 2.3446 2.6871

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.6992 -209.7382 -192.4050 -1.4704 8.1039 0.6823

JOB |

Energies

Energy Value Units
SCF Done: -2668.56045417 Eh
Zero-point correction 0.242818 Eh
Thermal correction to Energy 0.273079 Eh
Thermal correction to Enthalpy 0.274023 Eh
Thermal correction to Gibbs Free Energy 0.178946 Eh
Sum of electronic and zero-point Energies -2668.317637 Eh
Sum of electronic and thermal Energies -2668.287375 Eh
Sum of electronic and thermal Enthalpies -2668.286431 Eh
Sum of electronic and thermal Free Energies -2668.381508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8286 -2.3632 -0.9742 2.6871

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.1254 -199.3643 -201.4822 -4.0680 -3.9156 8.9413

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