GENERAL INFO

Title: 000157549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 3 Cl 3 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: -2994.14721975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1068 -1.6257 1.9964 2.5768

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4037 -204.6058 -194.3555 9.1420 -5.4423 5.1768

JOB |

Energies

Energy Value Units
SCF Done: -2994.14721958 Eh
Zero-point correction 0.161343 Eh
Thermal correction to Energy 0.188447 Eh
Thermal correction to Enthalpy 0.189392 Eh
Thermal correction to Gibbs Free Energy 0.100506 Eh
Sum of electronic and zero-point Energies -2993.985877 Eh
Sum of electronic and thermal Energies -2993.958772 Eh
Sum of electronic and thermal Enthalpies -2993.957828 Eh
Sum of electronic and thermal Free Energies -2994.046713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0437 2.5562 0.3213 2.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1389 -202.7527 -193.7790 10.2910 -1.7730 3.8859

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