GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-17-ts-t2-t3/3t-tbujohnphos-17-ts-t2-t3-opt 3t-tbujohnphos-17-ts-t2-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3827
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H40BO5PPd
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: -2034.46649901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6443 0.3261 1.7120 2.3960

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.6621 -234.3162 -253.4312 -2.4237 2.2972 5.2511

JOB |

Energies

Energy Value Units
SCF Done: -2034.46649901 Eh
Zero-point correction 0.626747 Eh
Thermal correction to Energy 0.669569 Eh
Thermal correction to Enthalpy 0.670513 Eh
Thermal correction to Gibbs Free Energy 0.550758 Eh
Sum of electronic and zero-point Energies -2033.839752 Eh
Sum of electronic and thermal Energies -2033.796930 Eh
Sum of electronic and thermal Enthalpies -2033.795986 Eh
Sum of electronic and thermal Free Energies -2033.915741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6443 0.3261 1.7121 2.3961

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.6621 -234.3162 -253.4312 -2.4236 2.2972 5.2511

JOB |

Energies

Energy Value Units
SCF Done: -2034.47009599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9494 0.1812 1.7461 2.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.3139 -232.0200 -254.6136 -2.1582 2.3940 3.8542

JOB |

Energies

Energy Value Units
SCF Done: -2034.47009599 Eh
Zero-point correction 0.626987 Eh
Thermal correction to Energy 0.669561 Eh
Thermal correction to Enthalpy 0.670505 Eh
Thermal correction to Gibbs Free Energy 0.552942 Eh
Sum of electronic and zero-point Energies -2033.843109 Eh
Sum of electronic and thermal Energies -2033.800535 Eh
Sum of electronic and thermal Enthalpies -2033.799591 Eh
Sum of electronic and thermal Free Energies -2033.917154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9495 0.1812 1.7461 2.6234

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.3143 -232.0200 -254.6137 -2.1580 2.3941 3.8543

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