GENERAL INFO

Title: /3u-tbumephos/3u-tbumephos-04-ts-c1-c2/3u-tbumephos-04-ts-c1-c2-opt 3u-tbumephos-04-ts-c1-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3757
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H40BO4PPd
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: -1997.38720520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2606 -4.1126 -1.3406 4.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.3475 -237.5412 -245.5197 5.4047 -1.8214 -1.8156

JOB |

Energies

Energy Value Units
SCF Done: -1997.38720520 Eh
Zero-point correction 0.628943 Eh
Thermal correction to Energy 0.669833 Eh
Thermal correction to Enthalpy 0.670777 Eh
Thermal correction to Gibbs Free Energy 0.559578 Eh
Sum of electronic and zero-point Energies -1996.758262 Eh
Sum of electronic and thermal Energies -1996.717372 Eh
Sum of electronic and thermal Enthalpies -1996.716428 Eh
Sum of electronic and thermal Free Energies -1996.827628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2606 -4.1126 -1.3406 4.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.3474 -237.5411 -245.5197 5.4047 -1.8214 -1.8156

JOB |

Energies

Energy Value Units
SCF Done: -1997.38805500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8068 -4.2828 -1.7867 4.9799

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.6390 -240.6329 -242.6638 8.0923 -1.2785 0.1356

JOB |

Energies

Energy Value Units
SCF Done: -1997.38805500 Eh
Zero-point correction 0.628915 Eh
Thermal correction to Energy 0.669802 Eh
Thermal correction to Enthalpy 0.670746 Eh
Thermal correction to Gibbs Free Energy 0.559931 Eh
Sum of electronic and zero-point Energies -1996.759140 Eh
Sum of electronic and thermal Energies -1996.718253 Eh
Sum of electronic and thermal Enthalpies -1996.717309 Eh
Sum of electronic and thermal Free Energies -1996.828124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8068 -4.2828 -1.7867 4.9799

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.6389 -240.6328 -242.6638 8.0923 -1.2785 0.1357

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