GENERAL INFO

Title: /3d-cyjohnphos/3d-cyjohnphos-42-p1 3d-cyjohnphos-42-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2499
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C58H70OP2Pd
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: -3133.27658411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6154 -4.9098 -1.5968 5.7876

Quadrupole moment

XX YY ZZ XY XZ YZ
-392.1837 -402.8542 -385.2451 1.5140 1.8023 -6.3582

JOB |

Energies

Energy Value Units
SCF Done: -3133.27658411 Eh
Zero-point correction 1.113221 Eh
Thermal correction to Energy 1.173152 Eh
Thermal correction to Enthalpy 1.174096 Eh
Thermal correction to Gibbs Free Energy 1.019717 Eh
Sum of electronic and zero-point Energies -3132.163364 Eh
Sum of electronic and thermal Energies -3132.103432 Eh
Sum of electronic and thermal Enthalpies -3132.102488 Eh
Sum of electronic and thermal Free Energies -3132.256867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6154 -4.9098 -1.5968 5.7876

Quadrupole moment

XX YY ZZ XY XZ YZ
-392.1836 -402.8538 -385.2449 1.5140 1.8023 -6.3584

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