GENERAL INFO

Title: 000293398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11Cl2F6NO3
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: -2299.94415125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6165 0.1739 -2.2468 3.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3854 -160.6049 -149.5320 -2.6887 -2.0691 1.2379

JOB |

Energies

Energy Value Units
SCF Done: -2299.94422756 Eh
Zero-point correction 0.231038 Eh
Thermal correction to Energy 0.256372 Eh
Thermal correction to Enthalpy 0.257316 Eh
Thermal correction to Gibbs Free Energy 0.171499 Eh
Sum of electronic and zero-point Energies -2299.713189 Eh
Sum of electronic and thermal Energies -2299.687856 Eh
Sum of electronic and thermal Enthalpies -2299.686912 Eh
Sum of electronic and thermal Free Energies -2299.772728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7362 -0.4093 2.0661 3.4529

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8442 -160.2638 -149.6130 -1.7832 4.8961 -1.5602

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