GENERAL INFO

Title: /3a-iprjohnphos/3a-iprjohnphos-18-t3-boh3 3a-iprjohnphos-18-t3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1510
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H36BO5PPd
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: -1956.04916293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6722 3.0734 4.8318 6.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.7125 -226.7674 -246.0306 -6.5085 3.1884 -4.5170

JOB |

Energies

Energy Value Units
SCF Done: -1956.04916293 Eh
Zero-point correction 0.575534 Eh
Thermal correction to Energy 0.615055 Eh
Thermal correction to Enthalpy 0.615999 Eh
Thermal correction to Gibbs Free Energy 0.503518 Eh
Sum of electronic and zero-point Energies -1955.473629 Eh
Sum of electronic and thermal Energies -1955.434108 Eh
Sum of electronic and thermal Enthalpies -1955.433164 Eh
Sum of electronic and thermal Free Energies -1955.545645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6722 3.0734 4.8319 6.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.7119 -226.7673 -246.0305 -6.5087 3.1885 -4.5170

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