GENERAL INFO

Title: 000091734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 6 Cl 2 F 4 N 2 O 2
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: -2115.01710337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9696 6.0652 1.3527 8.6170

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5916 -159.3581 -149.3956 -17.5245 -6.6831 -1.6074

JOB |

Energies

Energy Value Units
SCF Done: -2115.01710676 Eh
Zero-point correction 0.177810 Eh
Thermal correction to Energy 0.199505 Eh
Thermal correction to Enthalpy 0.200449 Eh
Thermal correction to Gibbs Free Energy 0.123344 Eh
Sum of electronic and zero-point Energies -2114.839297 Eh
Sum of electronic and thermal Energies -2114.817602 Eh
Sum of electronic and thermal Enthalpies -2114.816657 Eh
Sum of electronic and thermal Free Energies -2114.893763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9985 5.9179 -1.8010 8.6167

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9583 -159.5294 -149.4968 19.9903 -8.9778 2.1542

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