GENERAL INFO

Title: D_NoZnCl2Cs2F2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305577
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: -1671.78471078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5785 0.2327 -4.5465 11.5165

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.7553 -228.1117 -200.7606 0.3705 -2.8109 15.4074

JOB |

Energies

Energy Value Units
SCF Done: -1671.78471078 Eh
Zero-point correction 0.513542 Eh
Thermal correction to Energy 0.546215 Eh
Thermal correction to Enthalpy 0.547159 Eh
Thermal correction to Gibbs Free Energy 0.443877 Eh
Sum of electronic and zero-point Energies -1671.271169 Eh
Sum of electronic and thermal Energies -1671.238496 Eh
Sum of electronic and thermal Enthalpies -1671.237552 Eh
Sum of electronic and thermal Free Energies -1671.340834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5785 0.2327 -4.5465 11.5165

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.7553 -228.1116 -200.7606 0.3705 -2.8109 15.4074

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