GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cne03-ec1/3m-cyjohnphos-6cne03-ec1-opt 3m_cyjohnphos_6cne03_ec1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5481
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H51BNO4PPd
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: -2439.01588834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3769 2.4665 -0.5255 3.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.4271 -334.8475 -306.7671 11.1883 -7.3437 20.0311

JOB |

Energies

Energy Value Units
SCF Done: -2439.01588834 Eh
Zero-point correction 0.820378 Eh
Thermal correction to Energy 0.869098 Eh
Thermal correction to Enthalpy 0.870043 Eh
Thermal correction to Gibbs Free Energy 0.740449 Eh
Sum of electronic and zero-point Energies -2438.195510 Eh
Sum of electronic and thermal Energies -2438.146790 Eh
Sum of electronic and thermal Enthalpies -2438.145846 Eh
Sum of electronic and thermal Free Energies -2438.275439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3769 2.4665 -0.5256 3.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.4272 -334.8476 -306.7671 11.1884 -7.3437 20.0312

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