GENERAL INFO

Title: 000179926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 2 Cl 4 F 6 N 4 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: -3453.50436168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2207 0.7712 0.0093 0.8022

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.0729 -215.4769 -204.3609 3.0146 6.3816 4.4097

JOB |

Energies

Energy Value Units
SCF Done: -3453.50433756 Eh
Zero-point correction 0.151311 Eh
Thermal correction to Energy 0.179697 Eh
Thermal correction to Enthalpy 0.180641 Eh
Thermal correction to Gibbs Free Energy 0.088503 Eh
Sum of electronic and zero-point Energies -3453.353027 Eh
Sum of electronic and thermal Energies -3453.324641 Eh
Sum of electronic and thermal Enthalpies -3453.323697 Eh
Sum of electronic and thermal Free Energies -3453.415835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2758 0.5283 -0.5371 0.8023

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.1265 -214.5290 -204.8898 2.8376 6.1899 5.0295

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