GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cn06-c2-h2o/3m-cyjohnphos-6cn06-c2-h2o-opt 3m_cyjohnphos_6cn06_c2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5517
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: -2281.17541646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5887 3.6857 -1.1577 9.4175

Quadrupole moment

XX YY ZZ XY XZ YZ
-326.3672 -274.1493 -290.5929 -11.9788 -23.1580 -0.0206

JOB |

Energies

Energy Value Units
SCF Done: -2281.17541646 Eh
Zero-point correction 0.703434 Eh
Thermal correction to Energy 0.748172 Eh
Thermal correction to Enthalpy 0.749116 Eh
Thermal correction to Gibbs Free Energy 0.625866 Eh
Sum of electronic and zero-point Energies -2280.471983 Eh
Sum of electronic and thermal Energies -2280.427244 Eh
Sum of electronic and thermal Enthalpies -2280.426300 Eh
Sum of electronic and thermal Free Energies -2280.549551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5887 3.6857 -1.1577 9.4175

Quadrupole moment

XX YY ZZ XY XZ YZ
-326.3675 -274.1494 -290.5933 -11.9788 -23.1582 -0.0207

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