GENERAL INFO

Title: G_NoZnCl2Cs2F2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305580
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: -1671.78339934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9241 3.1251 11.4623 12.0355

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.0048 -235.3779 -210.2090 8.6516 -10.1248 -0.1052

JOB |

Energies

Energy Value Units
SCF Done: -1671.78339934 Eh
Zero-point correction 0.513894 Eh
Thermal correction to Energy 0.546415 Eh
Thermal correction to Enthalpy 0.547359 Eh
Thermal correction to Gibbs Free Energy 0.444340 Eh
Sum of electronic and zero-point Energies -1671.269506 Eh
Sum of electronic and thermal Energies -1671.236984 Eh
Sum of electronic and thermal Enthalpies -1671.236040 Eh
Sum of electronic and thermal Free Energies -1671.339059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9241 3.1251 11.4623 12.0355

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.0049 -235.3781 -210.2090 8.6516 -10.1249 -0.1052

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