GENERAL INFO

Title: /2g-pcy3/2g-pcy3-01-rxt 2g-pcy3-01-rxt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1863
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: -1885.72860183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4511 -2.6701 1.2522 4.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.1694 -230.0570 -234.3416 1.4414 1.6385 -1.1191

JOB |

Energies

Energy Value Units
SCF Done: -1885.72860183 Eh
Zero-point correction 0.667190 Eh
Thermal correction to Energy 0.704427 Eh
Thermal correction to Enthalpy 0.705371 Eh
Thermal correction to Gibbs Free Energy 0.597520 Eh
Sum of electronic and zero-point Energies -1885.061411 Eh
Sum of electronic and thermal Energies -1885.024175 Eh
Sum of electronic and thermal Enthalpies -1885.023231 Eh
Sum of electronic and thermal Free Energies -1885.131081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4511 -2.6701 1.2522 4.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.1693 -230.0569 -234.3418 1.4414 1.6387 -1.1192

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