GENERAL INFO

Title: 7d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248803
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C34H31ClOP2Pd
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: -2659.47724395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1012 8.8007 2.1267 9.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.9662 -258.4592 -251.2889 -6.6102 5.1528 -4.5372

JOB |

Energies

Energy Value Units
SCF Done: -2659.47724395 Eh
Zero-point correction 0.556492 Eh
Thermal correction to Energy 0.593732 Eh
Thermal correction to Enthalpy 0.594677 Eh
Thermal correction to Gibbs Free Energy 0.482949 Eh
Sum of electronic and zero-point Energies -2658.920752 Eh
Sum of electronic and thermal Energies -2658.883512 Eh
Sum of electronic and thermal Enthalpies -2658.882567 Eh
Sum of electronic and thermal Free Energies -2658.994295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1012 8.8007 2.1267 9.1208

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.9661 -258.4590 -251.2890 -6.6103 5.1528 -4.5371

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