GENERAL INFO

Title: /9e-pcbu3/9e-pcbu3-44-ts-t3-p1/9e-pcbu3-44-ts-t3-p1-opt 9e-pcbu3-44-ts-t3-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2939
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H52O2P2Pd
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: -2284.47658183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9229 3.6093 -1.2095 3.9168

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.1770 -267.2541 -267.7986 2.9815 -0.5021 4.3808

JOB |

Energies

Energy Value Units
SCF Done: -2284.47658183 Eh
Zero-point correction 0.766132 Eh
Thermal correction to Energy 0.811093 Eh
Thermal correction to Enthalpy 0.812037 Eh
Thermal correction to Gibbs Free Energy 0.685478 Eh
Sum of electronic and zero-point Energies -2283.710450 Eh
Sum of electronic and thermal Energies -2283.665489 Eh
Sum of electronic and thermal Enthalpies -2283.664545 Eh
Sum of electronic and thermal Free Energies -2283.791104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9229 3.6093 -1.2095 3.9169

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.1765 -267.2539 -267.7986 2.9814 -0.5022 4.3808

JOB |

Energies

Energy Value Units
SCF Done: -2284.47796457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7527 3.2997 -1.0989 3.5584

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.2302 -267.0050 -269.0580 3.1089 -0.0523 5.6642

JOB |

Energies

Energy Value Units
SCF Done: -2284.47796457 Eh
Zero-point correction 0.766323 Eh
Thermal correction to Energy 0.811118 Eh
Thermal correction to Enthalpy 0.812062 Eh
Thermal correction to Gibbs Free Energy 0.686897 Eh
Sum of electronic and zero-point Energies -2283.711642 Eh
Sum of electronic and thermal Energies -2283.666846 Eh
Sum of electronic and thermal Enthalpies -2283.665902 Eh
Sum of electronic and thermal Free Energies -2283.791068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7527 3.2996 -1.0989 3.5584

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.2301 -267.0049 -269.0580 3.1088 -0.0525 5.6643

Report data Creative Commons License
This HTML file Creative Commons License