GENERAL INFO

Title: /3d-cyjohnphos/3d-cyjohnphos-24-t5 3d-cyjohnphos-24-t5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2503
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H44BO5PPd
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: -2189.04970928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8752 1.4232 0.8212 3.3116

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.5891 -272.2361 -267.0711 1.7666 -0.2265 10.3937

JOB |

Energies

Energy Value Units
SCF Done: -2189.05225571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7600 1.4153 -0.2253 3.1099

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.7913 -274.9106 -267.1975 0.9490 2.1275 8.0544

JOB |

Energies

Energy Value Units
SCF Done: -2189.05225571 Eh
Zero-point correction 0.701428 Eh
Thermal correction to Energy 0.746232 Eh
Thermal correction to Enthalpy 0.747176 Eh
Thermal correction to Gibbs Free Energy 0.622013 Eh
Sum of electronic and zero-point Energies -2188.350828 Eh
Sum of electronic and thermal Energies -2188.306024 Eh
Sum of electronic and thermal Enthalpies -2188.305080 Eh
Sum of electronic and thermal Free Energies -2188.430243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7601 1.4153 -0.2253 3.1099

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.7915 -274.9107 -267.1975 0.9490 2.1275 8.0544

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