GENERAL INFO

Title: 000183123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 2 F 3 N 5 O 6
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: -2402.32983039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2778 0.8509 -2.6601 3.6040

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5359 -187.1977 -181.8091 4.2881 -20.5816 6.4335

JOB |

Energies

Energy Value Units
SCF Done: -2402.32982832 Eh
Zero-point correction 0.168887 Eh
Thermal correction to Energy 0.193407 Eh
Thermal correction to Enthalpy 0.194351 Eh
Thermal correction to Gibbs Free Energy 0.112072 Eh
Sum of electronic and zero-point Energies -2402.160941 Eh
Sum of electronic and thermal Energies -2402.136422 Eh
Sum of electronic and thermal Enthalpies -2402.135477 Eh
Sum of electronic and thermal Free Energies -2402.217756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3215 -2.3372 1.4623 3.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6774 -193.4521 -177.2196 -15.8362 12.6018 -1.7333

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