GENERAL INFO

Title: /3e-pcy3/3e-pcy3-05-c2/3e-pcy3-05-c2-opt 3e-pcy3-05-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4887
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H44BO4PPd
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: -1885.76536353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0068 -5.3720 0.3700 5.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.6210 -234.4458 -228.4473 -6.2784 -2.1301 4.7644

JOB |

Energies

Energy Value Units
SCF Done: -1885.76536353 Eh
Zero-point correction 0.668303 Eh
Thermal correction to Energy 0.705335 Eh
Thermal correction to Enthalpy 0.706280 Eh
Thermal correction to Gibbs Free Energy 0.598783 Eh
Sum of electronic and zero-point Energies -1885.097061 Eh
Sum of electronic and thermal Energies -1885.060028 Eh
Sum of electronic and thermal Enthalpies -1885.059084 Eh
Sum of electronic and thermal Free Energies -1885.166580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0069 -5.3721 0.3699 5.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.6214 -234.4458 -228.4471 -6.2783 -2.1300 4.7644

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