GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-24-t5/3x-tbubrettphos-24-t5-opt 3x-tbubrettphos-24-t5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3479
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H62BO7PPd
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: -2616.18168699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0617 2.4218 -1.1467 5.7272

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.6376 -305.8506 -336.7121 3.2516 -1.4234 -7.4846

JOB |

Energies

Energy Value Units
SCF Done: -2616.19264581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6568 1.1105 -1.7578 6.0268

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.9486 -314.9131 -326.4227 6.8542 0.9839 -2.7418

JOB |

Energies

Energy Value Units
SCF Done: -2616.19264581 Eh
Zero-point correction 0.936025 Eh
Thermal correction to Energy 0.997444 Eh
Thermal correction to Enthalpy 0.998388 Eh
Thermal correction to Gibbs Free Energy 0.841414 Eh
Sum of electronic and zero-point Energies -2615.256621 Eh
Sum of electronic and thermal Energies -2615.195202 Eh
Sum of electronic and thermal Enthalpies -2615.194258 Eh
Sum of electronic and thermal Free Energies -2615.351232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6568 1.1104 -1.7578 6.0268

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.9481 -314.9130 -326.4226 6.8541 0.9839 -2.7420

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