GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6omee05-ec2/3e-pcy3-6omee05-ec2-opt 3e_pcy3_6omee05_ec2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5701
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H56BO5PPd
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: -2234.27549336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2200 -2.4939 -3.3437 5.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.0011 -264.5806 -283.3469 -6.4450 0.9548 -12.7409

JOB |

Energies

Energy Value Units
SCF Done: -2234.27549336 Eh
Zero-point correction 0.842444 Eh
Thermal correction to Energy 0.888639 Eh
Thermal correction to Enthalpy 0.889583 Eh
Thermal correction to Gibbs Free Energy 0.762406 Eh
Sum of electronic and zero-point Energies -2233.433049 Eh
Sum of electronic and thermal Energies -2233.386854 Eh
Sum of electronic and thermal Enthalpies -2233.385910 Eh
Sum of electronic and thermal Free Energies -2233.513088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2199 -2.4939 -3.3437 5.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.0012 -264.5807 -283.3469 -6.4449 0.9548 -12.7410

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