GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-77-ts-t5ob-t6ob-4mps/3x-tbubrettphos-77-ts-t5ob-t6ob-4mps-opt 3x-tbubrettphos-77-ts-t5ob-t6ob-4mps-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3425
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H54BO7PPd
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2231.03732987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8514 -3.9369 -1.8258 7.2850

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.5834 -261.2764 -276.7246 1.9862 -6.5723 7.5884

JOB |

Energies

Energy Value Units
SCF Done: -2231.03732987 Eh
Zero-point correction 0.788998 Eh
Thermal correction to Energy 0.839399 Eh
Thermal correction to Enthalpy 0.840343 Eh
Thermal correction to Gibbs Free Energy 0.710798 Eh
Sum of electronic and zero-point Energies -2230.248332 Eh
Sum of electronic and thermal Energies -2230.197931 Eh
Sum of electronic and thermal Enthalpies -2230.196986 Eh
Sum of electronic and thermal Free Energies -2230.326532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8514 -3.9369 -1.8259 7.2850

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.5833 -261.2765 -276.7247 1.9863 -6.5722 7.5884

JOB |

Energies

Energy Value Units
SCF Done: -2231.03793155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5888 -4.3266 -1.2317 7.1743

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.3010 -260.3374 -278.5728 0.9808 -3.3111 6.0075

JOB |

Energies

Energy Value Units
SCF Done: -2231.03793155 Eh
Zero-point correction 0.789362 Eh
Thermal correction to Energy 0.839638 Eh
Thermal correction to Enthalpy 0.840582 Eh
Thermal correction to Gibbs Free Energy 0.711600 Eh
Sum of electronic and zero-point Energies -2230.248570 Eh
Sum of electronic and thermal Energies -2230.198294 Eh
Sum of electronic and thermal Enthalpies -2230.197350 Eh
Sum of electronic and thermal Free Energies -2230.326331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5888 -4.3266 -1.2316 7.1743

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.3011 -260.3376 -278.5728 0.9809 -3.3111 6.0074

Report data Creative Commons License
This HTML file Creative Commons License