GENERAL INFO

Title: 000180843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 8 Cl 3 F 5 N 2 O 4 S 1
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: -3300.15780507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4137 -4.2401 -0.8457 11.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2592 -211.3224 -216.1348 33.2781 26.8225 -3.1958

JOB |

Energies

Energy Value Units
SCF Done: -3300.15784458 Eh
Zero-point correction 0.222008 Eh
Thermal correction to Energy 0.252696 Eh
Thermal correction to Enthalpy 0.253640 Eh
Thermal correction to Gibbs Free Energy 0.154174 Eh
Sum of electronic and zero-point Energies -3299.935837 Eh
Sum of electronic and thermal Energies -3299.905149 Eh
Sum of electronic and thermal Enthalpies -3299.904204 Eh
Sum of electronic and thermal Free Energies -3300.003671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5713 3.8094 0.9359 11.2757

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1151 -217.8647 -213.1523 42.6155 -11.0098 4.1332

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