GENERAL INFO

Title: 000173913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 Cl 3 F 3 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: -2680.61249420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2608 -0.4950 -1.2218 5.4234

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1052 -188.3928 -172.5924 1.0860 0.0785 9.5752

JOB |

Energies

Energy Value Units
SCF Done: -2680.61247488 Eh
Zero-point correction 0.198148 Eh
Thermal correction to Energy 0.222855 Eh
Thermal correction to Enthalpy 0.223800 Eh
Thermal correction to Gibbs Free Energy 0.142017 Eh
Sum of electronic and zero-point Energies -2680.414327 Eh
Sum of electronic and thermal Energies -2680.389620 Eh
Sum of electronic and thermal Enthalpies -2680.388675 Eh
Sum of electronic and thermal Free Energies -2680.470458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1342 1.1130 1.3490 5.4239

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0057 -192.1032 -168.6048 -0.2302 2.0155 3.3066

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