GENERAL INFO

Title: 7a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248840
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C34H31IOP2Pd
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -2210.70519405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1496 10.0985 -2.5714 10.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.6205 -269.8430 -250.8072 4.0324 -8.0655 9.2387

JOB |

Energies

Energy Value Units
SCF Done: -2210.70519405 Eh
Zero-point correction 0.556620 Eh
Thermal correction to Energy 0.593859 Eh
Thermal correction to Enthalpy 0.594803 Eh
Thermal correction to Gibbs Free Energy 0.483022 Eh
Sum of electronic and zero-point Energies -2210.148574 Eh
Sum of electronic and thermal Energies -2210.111335 Eh
Sum of electronic and thermal Enthalpies -2210.110391 Eh
Sum of electronic and thermal Free Energies -2210.222172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1496 10.0985 -2.5714 10.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.6203 -269.8431 -250.8072 4.0323 -8.0655 9.2387

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