GENERAL INFO

Title: 000155537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 6 Cl 1 F 6 N 3 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: -2059.37344762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3673 -1.3560 -0.7446 1.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7505 -184.1679 -162.1818 9.6188 4.4364 -5.1543

JOB |

Energies

Energy Value Units
SCF Done: -2059.37341951 Eh
Zero-point correction 0.192704 Eh
Thermal correction to Energy 0.216534 Eh
Thermal correction to Enthalpy 0.217479 Eh
Thermal correction to Gibbs Free Energy 0.136990 Eh
Sum of electronic and zero-point Energies -2059.180715 Eh
Sum of electronic and thermal Energies -2059.156885 Eh
Sum of electronic and thermal Enthalpies -2059.155941 Eh
Sum of electronic and thermal Free Energies -2059.236430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5198 1.5021 0.0407 1.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8637 -181.0406 -162.7460 -9.2425 -0.4061 5.7383

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