GENERAL INFO

Title: H_NoZnCl2Cs2F2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305578
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C26H30IN3OPd
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

JOB |

Energies

Energy Value Units
SCF Done: -1671.75086358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6124 7.7122 -9.2676 17.4482

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6341 -239.2387 -214.1897 -18.0241 -23.1319 -3.9693

JOB |

Energies

Energy Value Units
SCF Done: -1671.75086358 Eh
Zero-point correction 0.517997 Eh
Thermal correction to Energy 0.549167 Eh
Thermal correction to Enthalpy 0.550111 Eh
Thermal correction to Gibbs Free Energy 0.450013 Eh
Sum of electronic and zero-point Energies -1671.232867 Eh
Sum of electronic and thermal Energies -1671.201697 Eh
Sum of electronic and thermal Enthalpies -1671.200752 Eh
Sum of electronic and thermal Free Energies -1671.300851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6124 7.7122 -9.2676 17.4482

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6341 -239.2388 -214.1897 -18.0241 -23.1320 -3.9693

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