GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6ome18-t3-boh3/3m-cyjohnphos-6ome18-t3-boh3-opt 3m_cyjohnphos_6ome18_t3_boh3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5419
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H46BO6PPd
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: -2303.38994647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2930 4.0498 5.3342 7.0790

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.7363 -275.3406 -289.4245 -5.7677 -15.2419 0.9834

JOB |

Energies

Energy Value Units
SCF Done: -2303.38994647 Eh
Zero-point correction 0.736323 Eh
Thermal correction to Energy 0.782024 Eh
Thermal correction to Enthalpy 0.782969 Eh
Thermal correction to Gibbs Free Energy 0.655833 Eh
Sum of electronic and zero-point Energies -2302.653624 Eh
Sum of electronic and thermal Energies -2302.607922 Eh
Sum of electronic and thermal Enthalpies -2302.606978 Eh
Sum of electronic and thermal Free Energies -2302.734113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2930 4.0498 5.3342 7.0790

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.7369 -275.3406 -289.4245 -5.7677 -15.2418 0.9834

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