GENERAL INFO

Title: /9c-etjohnphos/9c-etjohnphos-05-c2 9c-etjohnphos-05-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/574
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: -1801.30555999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0737 -7.1839 -1.5167 7.4203

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7063 -215.3836 -207.5116 -2.9811 0.9725 0.5943

JOB |

Energies

Energy Value Units
SCF Done: -1801.30555999 Eh
Zero-point correction 0.495348 Eh
Thermal correction to Energy 0.529932 Eh
Thermal correction to Enthalpy 0.530876 Eh
Thermal correction to Gibbs Free Energy 0.427187 Eh
Sum of electronic and zero-point Energies -1800.810212 Eh
Sum of electronic and thermal Energies -1800.775628 Eh
Sum of electronic and thermal Enthalpies -1800.774684 Eh
Sum of electronic and thermal Free Energies -1800.878373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0737 -7.1839 -1.5167 7.4204

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7061 -215.3834 -207.5115 -2.9810 0.9724 0.5943

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