GENERAL INFO

Title: /3i-xphos/3i-xphos-36-ts-rxt-yb 3i-xphos-36-ts-rxt-yb-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2393
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H62BO5PPd
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: -2542.13674907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4095 1.2597 3.2739 4.8918

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.6636 -325.6852 -328.1042 0.8953 -3.8351 -3.9624

JOB |

Energies

Energy Value Units
SCF Done: -2542.13674907 Eh
Zero-point correction 0.949426 Eh
Thermal correction to Energy 1.004459 Eh
Thermal correction to Enthalpy 1.005403 Eh
Thermal correction to Gibbs Free Energy 0.862710 Eh
Sum of electronic and zero-point Energies -2541.187323 Eh
Sum of electronic and thermal Energies -2541.132290 Eh
Sum of electronic and thermal Enthalpies -2541.131346 Eh
Sum of electronic and thermal Free Energies -2541.274039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4095 1.2597 3.2739 4.8918

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.6633 -325.6853 -328.1041 0.8953 -3.8350 -3.9625

JOB |

Energies

Energy Value Units
SCF Done: -2542.13822803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6714 1.5243 3.2840 4.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.2778 -327.1776 -326.8408 -0.1088 -4.3278 -3.5670

JOB |

Energies

Energy Value Units
SCF Done: -2542.13822803 Eh
Zero-point correction 0.949881 Eh
Thermal correction to Energy 1.004787 Eh
Thermal correction to Enthalpy 1.005731 Eh
Thermal correction to Gibbs Free Energy 0.863628 Eh
Sum of electronic and zero-point Energies -2541.188347 Eh
Sum of electronic and thermal Energies -2541.133441 Eh
Sum of electronic and thermal Enthalpies -2541.132497 Eh
Sum of electronic and thermal Free Energies -2541.274600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6714 1.5242 3.2840 4.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.2783 -327.1777 -326.8408 -0.1089 -4.3277 -3.5670

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