GENERAL INFO

Title: /3a-iprjohnphos/3a-iprjohnphos-44-ts-t3-p1 3a-iprjohnphos-44-ts-t3-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2517
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C46H56O2P2Pd
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: -2743.47464124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8410 3.4327 -2.7400 5.8348

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.9159 -327.9227 -324.9354 -2.0068 8.9072 -4.9466

JOB |

Energies

Energy Value Units
SCF Done: -2743.47464124 Eh
Zero-point correction 0.876867 Eh
Thermal correction to Energy 0.932613 Eh
Thermal correction to Enthalpy 0.933557 Eh
Thermal correction to Gibbs Free Energy 0.788677 Eh
Sum of electronic and zero-point Energies -2742.597774 Eh
Sum of electronic and thermal Energies -2742.542028 Eh
Sum of electronic and thermal Enthalpies -2742.541084 Eh
Sum of electronic and thermal Free Energies -2742.685964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8410 3.4326 -2.7400 5.8347

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.9158 -327.9225 -324.9353 -2.0070 8.9071 -4.9467

JOB |

Energies

Energy Value Units
SCF Done: -2743.47481491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7539 3.2069 -2.9831 5.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.0937 -328.1599 -324.5684 -1.1107 8.9541 -4.8774

JOB |

Energies

Energy Value Units
SCF Done: -2743.47481491 Eh
Zero-point correction 0.876914 Eh
Thermal correction to Energy 0.932658 Eh
Thermal correction to Enthalpy 0.933602 Eh
Thermal correction to Gibbs Free Energy 0.788991 Eh
Sum of electronic and zero-point Energies -2742.597901 Eh
Sum of electronic and thermal Energies -2742.542157 Eh
Sum of electronic and thermal Enthalpies -2742.541213 Eh
Sum of electronic and thermal Free Energies -2742.685823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7539 3.2068 -2.9832 5.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.0931 -328.1592 -324.5682 -1.1105 8.9542 -4.8771

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