GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cn18-t3-boh3/3m-cyjohnphos-6cn18-t3-boh3-opt 3m_cyjohnphos_6cn18_t3_boh3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5493
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: -2281.15180138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5172 2.8213 3.6456 10.5749

Quadrupole moment

XX YY ZZ XY XZ YZ
-340.8865 -272.3733 -285.8905 9.6004 4.4577 -0.9719

JOB |

Energies

Energy Value Units
SCF Done: -2281.15180138 Eh
Zero-point correction 0.703522 Eh
Thermal correction to Energy 0.748507 Eh
Thermal correction to Enthalpy 0.749451 Eh
Thermal correction to Gibbs Free Energy 0.623568 Eh
Sum of electronic and zero-point Energies -2280.448279 Eh
Sum of electronic and thermal Energies -2280.403295 Eh
Sum of electronic and thermal Enthalpies -2280.402351 Eh
Sum of electronic and thermal Free Energies -2280.528233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5172 2.8213 3.6457 10.5749

Quadrupole moment

XX YY ZZ XY XZ YZ
-340.8867 -272.3733 -285.8905 9.6004 4.4575 -0.9718

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