GENERAL INFO

Title: ZnCl2Cs2F2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305591
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: Cs2Cl2F2Zn
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -2938.77938804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9306 -7.2533 -2.1452 8.1118

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.4795 -105.1124 -103.3665 -4.3929 2.8180 0.1938

JOB |

Energies

Energy Value Units
SCF Done: -2938.77938804 Eh
Zero-point correction 0.006117 Eh
Thermal correction to Energy 0.018340 Eh
Thermal correction to Enthalpy 0.019284 Eh
Thermal correction to Gibbs Free Energy -0.039116 Eh
Sum of electronic and zero-point Energies -2938.773271 Eh
Sum of electronic and thermal Energies -2938.761049 Eh
Sum of electronic and thermal Enthalpies -2938.760104 Eh
Sum of electronic and thermal Free Energies -2938.818504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9306 -7.2533 -2.1452 8.1118

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.4795 -105.1124 -103.3665 -4.3929 2.8180 0.1938

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