GENERAL INFO

Title: /3q-ruphos/3q-ruphos-01-rxt/3q-ruphos-01-rxt-opt 3q-ruphos-01-rxt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4045
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H54BO6PPd
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: -2498.33528215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1890 1.5501 2.8629 4.5573

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.6634 -298.4034 -302.0548 2.6930 -6.2935 1.2096

JOB |

Energies

Energy Value Units
SCF Done: -2498.33528215 Eh
Zero-point correction 0.850257 Eh
Thermal correction to Energy 0.901766 Eh
Thermal correction to Enthalpy 0.902710 Eh
Thermal correction to Gibbs Free Energy 0.764939 Eh
Sum of electronic and zero-point Energies -2497.485025 Eh
Sum of electronic and thermal Energies -2497.433517 Eh
Sum of electronic and thermal Enthalpies -2497.432572 Eh
Sum of electronic and thermal Free Energies -2497.570343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1890 1.5501 2.8629 4.5573

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.6630 -298.4035 -302.0550 2.6930 -6.2936 1.2096

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