GENERAL INFO

Title: /3f-davephos/3f-davephos-18-t3-boh3 3f-davephos-18-t3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2471
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H49BNO5PPd
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: -2322.77978787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6637 -4.5962 -4.1262 7.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.5840 -275.2555 -297.6125 4.6592 3.8161 -1.4756

JOB |

Energies

Energy Value Units
SCF Done: -2322.77978787 Eh
Zero-point correction 0.775352 Eh
Thermal correction to Energy 0.822770 Eh
Thermal correction to Enthalpy 0.823714 Eh
Thermal correction to Gibbs Free Energy 0.693416 Eh
Sum of electronic and zero-point Energies -2322.004436 Eh
Sum of electronic and thermal Energies -2321.957018 Eh
Sum of electronic and thermal Enthalpies -2321.956074 Eh
Sum of electronic and thermal Free Energies -2322.086372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6637 -4.5961 -4.1262 7.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.5840 -275.2556 -297.6126 4.6593 3.8160 -1.4756

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