GENERAL INFO

Title: 000187586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 4 Cl 3 F 5 O 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: -2450.90349109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7832 1.4636 -2.1328 3.7996

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7666 -153.3115 -140.8460 -9.3379 -1.5989 -0.3141

JOB |

Energies

Energy Value Units
SCF Done: -2450.90346037 Eh
Zero-point correction 0.138914 Eh
Thermal correction to Energy 0.159394 Eh
Thermal correction to Enthalpy 0.160338 Eh
Thermal correction to Gibbs Free Energy 0.085411 Eh
Sum of electronic and zero-point Energies -2450.764547 Eh
Sum of electronic and thermal Energies -2450.744067 Eh
Sum of electronic and thermal Enthalpies -2450.743123 Eh
Sum of electronic and thermal Free Energies -2450.818049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6619 1.6553 2.1469 3.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1869 -151.6938 -140.8117 9.7553 -2.3766 0.3530

Report data Creative Commons License
This HTML file Creative Commons License