GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6ome21-t4/3e-pcy3-6ome21-t4-opt 3e_pcy3_6ome21_t4
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5711
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H45O3PPd
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: -1824.30232797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2946 0.8576 2.7315 2.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.1331 -219.3041 -234.6270 -10.0486 -6.4217 4.3825

JOB |

Energies

Energy Value Units
SCF Done: -1824.30232797 Eh
Zero-point correction 0.672972 Eh
Thermal correction to Energy 0.710487 Eh
Thermal correction to Enthalpy 0.711431 Eh
Thermal correction to Gibbs Free Energy 0.601195 Eh
Sum of electronic and zero-point Energies -1823.629355 Eh
Sum of electronic and thermal Energies -1823.591841 Eh
Sum of electronic and thermal Enthalpies -1823.590897 Eh
Sum of electronic and thermal Free Energies -1823.701133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2946 0.8576 2.7316 2.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.1332 -219.3042 -234.6271 -10.0486 -6.4218 4.3825

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