GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-44-ts-t3-p1/3m-cyjohnphos-44-ts-t3-p1-opt 3m-cyjohnphos-44-ts-t3-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4243
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C58H72O2P2Pd
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -3209.52794198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0131 4.1944 -1.8684 4.7022

Quadrupole moment

XX YY ZZ XY XZ YZ
-390.5289 -401.8632 -399.7659 0.7369 7.7646 -3.5116

JOB |

Energies

Energy Value Units
SCF Done: -3209.52794198 Eh
Zero-point correction 1.135271 Eh
Thermal correction to Energy 1.198177 Eh
Thermal correction to Enthalpy 1.199121 Eh
Thermal correction to Gibbs Free Energy 1.037012 Eh
Sum of electronic and zero-point Energies -3208.392671 Eh
Sum of electronic and thermal Energies -3208.329765 Eh
Sum of electronic and thermal Enthalpies -3208.328821 Eh
Sum of electronic and thermal Free Energies -3208.490930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0131 4.1944 -1.8685 4.7022

Quadrupole moment

XX YY ZZ XY XZ YZ
-390.5291 -401.8635 -399.7660 0.7370 7.7647 -3.5114

JOB |

Energies

Energy Value Units
SCF Done: -3209.52844443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1341 4.4372 -1.8640 4.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-391.2066 -401.4669 -399.6604 0.1610 7.5518 -2.8722

JOB |

Energies

Energy Value Units
SCF Done: -3209.52844443 Eh
Zero-point correction 1.135478 Eh
Thermal correction to Energy 1.198242 Eh
Thermal correction to Enthalpy 1.199187 Eh
Thermal correction to Gibbs Free Energy 1.037703 Eh
Sum of electronic and zero-point Energies -3208.392967 Eh
Sum of electronic and thermal Energies -3208.330202 Eh
Sum of electronic and thermal Enthalpies -3208.329258 Eh
Sum of electronic and thermal Free Energies -3208.490741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1341 4.4372 -1.8640 4.9446

Quadrupole moment

XX YY ZZ XY XZ YZ
-391.2067 -401.4669 -399.6603 0.1611 7.5519 -2.8720

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