GENERAL INFO

Title: /3l-tbumephos/3l-tbumephos-21-t4 3l-tbumephos-21-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2334
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H39O2PPd
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1821.67464258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3762 -0.2127 0.0182 1.3926

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8638 -219.4018 -235.9830 -2.3259 -6.2365 -6.0685

JOB |

Energies

Energy Value Units
SCF Done: -1821.67794890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5145 0.1379 0.0292 1.5210

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.3038 -217.6085 -235.4833 -2.0688 -6.8061 -5.1762

JOB |

Energies

Energy Value Units
SCF Done: -1821.67794890 Eh
Zero-point correction 0.605786 Eh
Thermal correction to Energy 0.643907 Eh
Thermal correction to Enthalpy 0.644851 Eh
Thermal correction to Gibbs Free Energy 0.538347 Eh
Sum of electronic and zero-point Energies -1821.072163 Eh
Sum of electronic and thermal Energies -1821.034042 Eh
Sum of electronic and thermal Enthalpies -1821.033098 Eh
Sum of electronic and thermal Free Energies -1821.139602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5145 0.1379 0.0292 1.5210

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.3041 -217.6087 -235.4834 -2.0689 -6.8061 -5.1762

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