GENERAL INFO

Title: /3h-ruphos/3h-ruphos-15-t2 3h-ruphos-15-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2433
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: -2498.34596306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4863 -0.0429 -4.1593 5.4273

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.5503 -298.0988 -301.4772 -1.1762 -0.8000 -2.5588

JOB |

Energies

Energy Value Units
SCF Done: -2498.34596306 Eh
Zero-point correction 0.850994 Eh
Thermal correction to Energy 0.902705 Eh
Thermal correction to Enthalpy 0.903649 Eh
Thermal correction to Gibbs Free Energy 0.764439 Eh
Sum of electronic and zero-point Energies -2497.494969 Eh
Sum of electronic and thermal Energies -2497.443258 Eh
Sum of electronic and thermal Enthalpies -2497.442314 Eh
Sum of electronic and thermal Free Energies -2497.581524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4863 -0.0429 -4.1593 5.4273

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.5503 -298.0986 -301.4771 -1.1762 -0.8001 -2.5588

Report data Creative Commons License
This HTML file Creative Commons License