GENERAL INFO

Title: /3q-adjohnphos/3q-adjohnphos-15-t2 3q-adjohnphos-15-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2178
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C42H50BO4PPd
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: -2421.86489989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3764 -1.1358 -3.3684 4.2759

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.7428 -312.2608 -298.7351 -1.9279 2.9954 -4.4239

JOB |

Energies

Energy Value Units
SCF Done: -2421.86489989 Eh
Zero-point correction 0.820775 Eh
Thermal correction to Energy 0.865042 Eh
Thermal correction to Enthalpy 0.865986 Eh
Thermal correction to Gibbs Free Energy 0.744454 Eh
Sum of electronic and zero-point Energies -2421.044125 Eh
Sum of electronic and thermal Energies -2420.999858 Eh
Sum of electronic and thermal Enthalpies -2420.998914 Eh
Sum of electronic and thermal Free Energies -2421.120446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3764 -1.1358 -3.3684 4.2759

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.7428 -312.2607 -298.7350 -1.9279 2.9956 -4.4239

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