GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6ome08-c3-boh3/3m-cyjohnphos-6ome08-c3-boh3-opt 3m_cyjohnphos_6ome08_c3_boh3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5439
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: -2303.41307535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4662 4.0864 -1.8290 4.5012

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.3867 -273.2881 -273.1657 -7.1165 0.4919 -4.8887

JOB |

Energies

Energy Value Units
SCF Done: -2303.41307535 Eh
Zero-point correction 0.735169 Eh
Thermal correction to Energy 0.780522 Eh
Thermal correction to Enthalpy 0.781467 Eh
Thermal correction to Gibbs Free Energy 0.656382 Eh
Sum of electronic and zero-point Energies -2302.677906 Eh
Sum of electronic and thermal Energies -2302.632553 Eh
Sum of electronic and thermal Enthalpies -2302.631609 Eh
Sum of electronic and thermal Free Energies -2302.756693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4662 4.0863 -1.8290 4.5012

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.3876 -273.2883 -273.1657 -7.1166 0.4919 -4.8887

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