GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cn08-c3-boh3/3e-pcy3-6cn08-c3-boh3-opt 3e_pcy3_6cn08_c3_boh3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5811
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H45BNO5PPd
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: -2054.15617935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3737 4.9317 0.4831 6.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.3773 -263.5929 -276.3422 23.6504 34.7636 -22.0410

JOB |

Energies

Energy Value Units
SCF Done: -2054.15617935 Eh
Zero-point correction 0.691032 Eh
Thermal correction to Energy 0.732215 Eh
Thermal correction to Enthalpy 0.733159 Eh
Thermal correction to Gibbs Free Energy 0.617181 Eh
Sum of electronic and zero-point Energies -2053.465148 Eh
Sum of electronic and thermal Energies -2053.423965 Eh
Sum of electronic and thermal Enthalpies -2053.423020 Eh
Sum of electronic and thermal Free Energies -2053.538998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3737 4.9317 0.4831 6.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.3776 -263.5929 -276.3423 23.6506 34.7638 -22.0411

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