GENERAL INFO

Title: /3o-davephos/3o-davephos-16-t2-h2o/3o-davephos-16-t2-h2o-opt 3o-davephos-16-t2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4123
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: -2322.77670988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1158 -2.5497 1.1662 3.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.4357 -288.2690 -285.9480 3.3339 -0.3082 4.4839

JOB |

Energies

Energy Value Units
SCF Done: -2322.77670988 Eh
Zero-point correction 0.774411 Eh
Thermal correction to Energy 0.821997 Eh
Thermal correction to Enthalpy 0.822941 Eh
Thermal correction to Gibbs Free Energy 0.694298 Eh
Sum of electronic and zero-point Energies -2322.002299 Eh
Sum of electronic and thermal Energies -2321.954713 Eh
Sum of electronic and thermal Enthalpies -2321.953769 Eh
Sum of electronic and thermal Free Energies -2322.082412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1158 -2.5497 1.1662 3.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.4356 -288.2690 -285.9480 3.3339 -0.3082 4.4839

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