GENERAL INFO

Title: 000091731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 4 Cl 2 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: -2534.77457817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7180 -1.1828 1.0370 1.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8618 -193.2292 -181.3413 -8.1325 3.3683 4.8678

JOB |

Energies

Energy Value Units
SCF Done: -2534.77456782 Eh
Zero-point correction 0.171140 Eh
Thermal correction to Energy 0.196079 Eh
Thermal correction to Enthalpy 0.197023 Eh
Thermal correction to Gibbs Free Energy 0.113904 Eh
Sum of electronic and zero-point Energies -2534.603427 Eh
Sum of electronic and thermal Energies -2534.578489 Eh
Sum of electronic and thermal Enthalpies -2534.577544 Eh
Sum of electronic and thermal Free Energies -2534.660663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6555 1.5999 -0.0146 1.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8946 -192.4839 -180.9519 8.7263 1.7043 -3.9607

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