GENERAL INFO

Title: /9c-etjohnphos/9c-etjohnphos-15-t2 9c-etjohnphos-15-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/554
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: -1801.26938276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4128 -1.6629 2.0184 5.1295

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1453 -201.2015 -215.2614 -5.3240 -2.4446 -0.2332

JOB |

Energies

Energy Value Units
SCF Done: -1801.26938276 Eh
Zero-point correction 0.493949 Eh
Thermal correction to Energy 0.529013 Eh
Thermal correction to Enthalpy 0.529957 Eh
Thermal correction to Gibbs Free Energy 0.425313 Eh
Sum of electronic and zero-point Energies -1800.775434 Eh
Sum of electronic and thermal Energies -1800.740370 Eh
Sum of electronic and thermal Enthalpies -1800.739426 Eh
Sum of electronic and thermal Free Energies -1800.844070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4128 -1.6629 2.0184 5.1295

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1454 -201.2015 -215.2614 -5.3241 -2.4446 -0.2332

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