GENERAL INFO

Title: 000158666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 Br 1 Cl 1 F 4 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: -1873.79123721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2867 0.4726 1.4682 5.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5971 -181.9338 -167.3899 -0.6153 3.2548 10.6829

JOB |

Energies

Energy Value Units
SCF Done: -1873.79122971 Eh
Zero-point correction 0.198916 Eh
Thermal correction to Energy 0.223439 Eh
Thermal correction to Enthalpy 0.224383 Eh
Thermal correction to Gibbs Free Energy 0.142819 Eh
Sum of electronic and zero-point Energies -1873.592314 Eh
Sum of electronic and thermal Energies -1873.567791 Eh
Sum of electronic and thermal Enthalpies -1873.566846 Eh
Sum of electronic and thermal Free Energies -1873.648410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3044 1.0791 -1.0192 5.5082

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1936 -186.9537 -163.0360 1.0117 -3.9222 0.0356

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