GENERAL INFO

Title: /3f-pcy2tbu/3f-pcy2tbu-01-rxt/3f-pcy2tbu-01-rxt-opt 3f-pcy2tbu-01-rxt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4773
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C26H42BO4PPd
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: -1808.44616900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9080 -2.3553 1.5145 4.0370

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.6491 -218.8179 -223.6660 2.1539 0.0963 -3.1990

JOB |

Energies

Energy Value Units
SCF Done: -1808.44616900 Eh
Zero-point correction 0.630048 Eh
Thermal correction to Energy 0.666665 Eh
Thermal correction to Enthalpy 0.667609 Eh
Thermal correction to Gibbs Free Energy 0.563350 Eh
Sum of electronic and zero-point Energies -1807.816121 Eh
Sum of electronic and thermal Energies -1807.779504 Eh
Sum of electronic and thermal Enthalpies -1807.778560 Eh
Sum of electronic and thermal Free Energies -1807.882819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9079 -2.3554 1.5145 4.0370

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.6488 -218.8179 -223.6659 2.1540 0.0962 -3.1990

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