GENERAL INFO

Title: /9c-etjohnphos/9c-etjohnphos-42-p1/9c-etjohnphos-42-p1-opt 9c-etjohnphos-42-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3063
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C42H46OP2Pd
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -2510.31161601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6216 2.6519 -2.1119 5.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.1793 -295.9899 -280.9907 0.0237 -1.2385 -0.0658

JOB |

Energies

Energy Value Units
SCF Done: -2510.31161601 Eh
Zero-point correction 0.744863 Eh
Thermal correction to Energy 0.792384 Eh
Thermal correction to Enthalpy 0.793328 Eh
Thermal correction to Gibbs Free Energy 0.663499 Eh
Sum of electronic and zero-point Energies -2509.566753 Eh
Sum of electronic and thermal Energies -2509.519232 Eh
Sum of electronic and thermal Enthalpies -2509.518288 Eh
Sum of electronic and thermal Free Energies -2509.648117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6216 2.6518 -2.1119 5.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.1793 -295.9899 -280.9907 0.0238 -1.2386 -0.0657

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