GENERAL INFO

Title: /3h-ruphos/3h-ruphos-03-c1 3h-ruphos-03-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2445
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: -2498.32023035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4738 -0.8702 -4.0928 8.5654

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.1498 -299.6998 -307.4572 -2.7836 10.9540 -6.0377

JOB |

Energies

Energy Value Units
SCF Done: -2498.32023035 Eh
Zero-point correction 0.850550 Eh
Thermal correction to Energy 0.901764 Eh
Thermal correction to Enthalpy 0.902708 Eh
Thermal correction to Gibbs Free Energy 0.769189 Eh
Sum of electronic and zero-point Energies -2497.469681 Eh
Sum of electronic and thermal Energies -2497.418466 Eh
Sum of electronic and thermal Enthalpies -2497.417522 Eh
Sum of electronic and thermal Free Energies -2497.551041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4738 -0.8702 -4.0928 8.5654

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.1496 -299.6999 -307.4572 -2.7836 10.9540 -6.0377

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