GENERAL INFO

Title: 000258899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H2ClF7N2O2
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: -1609.35538575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2347 -2.0346 -4.5634 5.1467

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2670 -100.3753 -99.7057 -3.9075 -4.9431 4.4002

JOB |

Energies

Energy Value Units
SCF Done: -1609.35544026 Eh
Zero-point correction 0.085444 Eh
Thermal correction to Energy 0.102754 Eh
Thermal correction to Enthalpy 0.103698 Eh
Thermal correction to Gibbs Free Energy 0.037388 Eh
Sum of electronic and zero-point Energies -1609.269996 Eh
Sum of electronic and thermal Energies -1609.252686 Eh
Sum of electronic and thermal Enthalpies -1609.251742 Eh
Sum of electronic and thermal Free Energies -1609.318053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9445 -0.0072 5.0592 5.1467

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1392 -103.4228 -98.0072 1.4613 -5.8772 -2.9948

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