GENERAL INFO

Title: /3e-pcy3/3e-pcy3-21-t4/3e-pcy3-21-t4-opt 3e-pcy3-21-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4855
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H43O2PPd
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: -1709.98696657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4513 0.4857 1.7583 2.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3399 -206.4941 -224.8179 -3.1460 0.8101 0.2223

JOB |

Energies

Energy Value Units
SCF Done: -1709.98696657 Eh
Zero-point correction 0.641766 Eh
Thermal correction to Energy 0.676514 Eh
Thermal correction to Enthalpy 0.677458 Eh
Thermal correction to Gibbs Free Energy 0.574165 Eh
Sum of electronic and zero-point Energies -1709.345200 Eh
Sum of electronic and thermal Energies -1709.310453 Eh
Sum of electronic and thermal Enthalpies -1709.309509 Eh
Sum of electronic and thermal Free Energies -1709.412802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4512 0.4856 1.7584 2.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3396 -206.4944 -224.8180 -3.1458 0.8102 0.2224

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