GENERAL INFO

Title: /9c-etjohnphos/9c-etjohnphos-01-rxt/9c-etjohnphos-01-rxt-opt 9c-etjohnphos-01-rxt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3111
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: -1801.25709545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7722 -2.7697 2.1113 5.1340

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1228 -197.1905 -213.1522 1.3315 2.2157 0.1340

JOB |

Energies

Energy Value Units
SCF Done: -1801.25709545 Eh
Zero-point correction 0.494167 Eh
Thermal correction to Energy 0.528698 Eh
Thermal correction to Enthalpy 0.529643 Eh
Thermal correction to Gibbs Free Energy 0.426682 Eh
Sum of electronic and zero-point Energies -1800.762929 Eh
Sum of electronic and thermal Energies -1800.728397 Eh
Sum of electronic and thermal Enthalpies -1800.727453 Eh
Sum of electronic and thermal Free Energies -1800.830414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7722 -2.7697 2.1112 5.1340

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1230 -197.1906 -213.1522 1.3316 2.2157 0.1339

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