GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-15-t2/3w-tbuxphos-15-t2-opt 3w-tbuxphos-15-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3627
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C39H56BO4PPd
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: -2311.29172055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5077 3.0380 1.9096 4.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.8141 -297.1794 -299.7458 -4.1224 0.6100 -4.8728

JOB |

Energies

Energy Value Units
SCF Done: -2311.29175540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5211 3.0507 1.9002 4.3901

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.8596 -297.0644 -299.8065 -4.1618 0.6185 -4.8171

JOB |

Energies

Energy Value Units
SCF Done: -2311.29175540 Eh
Zero-point correction 0.849308 Eh
Thermal correction to Energy 0.902199 Eh
Thermal correction to Enthalpy 0.903144 Eh
Thermal correction to Gibbs Free Energy 0.765847 Eh
Sum of electronic and zero-point Energies -2310.442447 Eh
Sum of electronic and thermal Energies -2310.389556 Eh
Sum of electronic and thermal Enthalpies -2310.388612 Eh
Sum of electronic and thermal Free Energies -2310.525908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5211 3.0507 1.9002 4.3901

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.8595 -297.0643 -299.8065 -4.1618 0.6185 -4.8171

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