GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6cne02-ts-ecrxt-ec1/3h-ptbu3-6cne02-ts-ecrxt-ec1-opt 3h_ptbu3_6cne02_ts_ecrxt_ec1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5633
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H47BNO4PPd
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: -1980.11416873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5017 1.9046 -2.5774 6.3670

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.1635 -238.2173 -296.3512 4.8190 -12.4725 3.3092

JOB |

Energies

Energy Value Units
SCF Done: -1980.11416873 Eh
Zero-point correction 0.695850 Eh
Thermal correction to Energy 0.739190 Eh
Thermal correction to Enthalpy 0.740134 Eh
Thermal correction to Gibbs Free Energy 0.624856 Eh
Sum of electronic and zero-point Energies -1979.418318 Eh
Sum of electronic and thermal Energies -1979.374979 Eh
Sum of electronic and thermal Enthalpies -1979.374034 Eh
Sum of electronic and thermal Free Energies -1979.489313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5017 1.9046 -2.5774 6.3670

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.1635 -238.2172 -296.3510 4.8190 -12.4724 3.3093

JOB |

Energies

Energy Value Units
SCF Done: -1980.11420062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3696 2.7346 -1.9583 6.3360

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.2370 -239.2186 -294.4649 6.7671 -12.1494 8.1737

JOB |

Energies

Energy Value Units
SCF Done: -1980.11420062 Eh
Zero-point correction 0.696217 Eh
Thermal correction to Energy 0.739459 Eh
Thermal correction to Enthalpy 0.740403 Eh
Thermal correction to Gibbs Free Energy 0.625065 Eh
Sum of electronic and zero-point Energies -1979.417984 Eh
Sum of electronic and thermal Energies -1979.374742 Eh
Sum of electronic and thermal Enthalpies -1979.373797 Eh
Sum of electronic and thermal Free Energies -1979.489136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3696 2.7346 -1.9583 6.3360

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.2371 -239.2186 -294.4648 6.7671 -12.1494 8.1736

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