GENERAL INFO

Title: /3q-ruphos/3q-ruphos-24-t5/3q-ruphos-24-t5-opt 3q-ruphos-24-t5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3999
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H56BO7PPd
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: -2574.64036842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5546 2.5383 -0.6552 3.0478

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.6663 -311.9032 -304.9804 2.5001 0.1351 0.9026

JOB |

Energies

Energy Value Units
SCF Done: -2574.64274454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5727 2.4661 -0.2883 2.9391

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.5896 -313.1193 -306.1941 1.9371 0.4211 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -2574.64274454 Eh
Zero-point correction 0.874712 Eh
Thermal correction to Energy 0.929555 Eh
Thermal correction to Enthalpy 0.930499 Eh
Thermal correction to Gibbs Free Energy 0.785909 Eh
Sum of electronic and zero-point Energies -2573.768033 Eh
Sum of electronic and thermal Energies -2573.713190 Eh
Sum of electronic and thermal Enthalpies -2573.712245 Eh
Sum of electronic and thermal Free Energies -2573.856836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5727 2.4661 -0.2883 2.9391

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.5895 -313.1193 -306.1940 1.9370 0.4213 -0.0010

Report data Creative Commons License
This HTML file Creative Commons License