GENERAL INFO

Title: /Xray_Minima 4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479994
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C17H14ClF5O2S
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2164.36446521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5558 -1.8934 -0.7953 2.5764

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1907 -146.3036 -165.1339 -12.1404 -7.2530 4.0790

JOB |

Energies

Energy Value Units
SCF Done: -2164.36446521 Eh
Zero-point correction 0.288272 Eh
Thermal correction to Energy 0.310648 Eh
Thermal correction to Enthalpy 0.311592 Eh
Thermal correction to Gibbs Free Energy 0.233264 Eh
Sum of electronic and zero-point Energies -2164.076193 Eh
Sum of electronic and thermal Energies -2164.053817 Eh
Sum of electronic and thermal Enthalpies -2164.052873 Eh
Sum of electronic and thermal Free Energies -2164.131202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5558 -1.8933 -0.7953 2.5764

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1907 -146.3036 -165.1339 -12.1404 -7.2530 4.0790

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