GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cn08-c3-boh3/3m-cyjohnphos-6cn08-c3-boh3-opt 3m_cyjohnphos_6cn08_c3_boh3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5513
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H43BNO5PPd
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: -2281.17861829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1254 2.5607 0.9890 6.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-340.9673 -268.6338 -279.3692 4.7254 -30.6003 -1.5304

JOB |

Energies

Energy Value Units
SCF Done: -2281.17861829 Eh
Zero-point correction 0.702610 Eh
Thermal correction to Energy 0.747091 Eh
Thermal correction to Enthalpy 0.748035 Eh
Thermal correction to Gibbs Free Energy 0.624699 Eh
Sum of electronic and zero-point Energies -2280.476008 Eh
Sum of electronic and thermal Energies -2280.431527 Eh
Sum of electronic and thermal Enthalpies -2280.430583 Eh
Sum of electronic and thermal Free Energies -2280.553919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1254 2.5607 0.9890 6.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-340.9677 -268.6338 -279.3692 4.7257 -30.6005 -1.5304

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