GENERAL INFO

Title: /9c-etjohnphos/9c-etjohnphos-03-c1/9c-etjohnphos-03-c1-opt 9c-etjohnphos-03-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3107
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C26H30BO4PPd
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: -1801.26142084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2597 -0.6497 0.1676 7.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.5880 -202.6108 -208.9603 -4.0458 -1.1976 -8.7181

JOB |

Energies

Energy Value Units
SCF Done: -1801.26142084 Eh
Zero-point correction 0.494107 Eh
Thermal correction to Energy 0.528497 Eh
Thermal correction to Enthalpy 0.529441 Eh
Thermal correction to Gibbs Free Energy 0.429759 Eh
Sum of electronic and zero-point Energies -1800.767313 Eh
Sum of electronic and thermal Energies -1800.732924 Eh
Sum of electronic and thermal Enthalpies -1800.731980 Eh
Sum of electronic and thermal Free Energies -1800.831661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2597 -0.6497 0.1676 7.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.5881 -202.6110 -208.9604 -4.0456 -1.1975 -8.7181

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