GENERAL INFO

Title: /3g-ptbu2cy/3g-ptbu2cy-11-c4/3g-ptbu2cy-11-c4-opt 3g-ptbu2cy-11-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4699
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H39O2PPd
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: -1555.41311272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0528 4.1258 3.2190 5.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3523 -196.5239 -189.9515 -3.9644 0.5876 -8.8618

JOB |

Energies

Energy Value Units
SCF Done: -1555.41311272 Eh
Zero-point correction 0.568596 Eh
Thermal correction to Energy 0.601173 Eh
Thermal correction to Enthalpy 0.602117 Eh
Thermal correction to Gibbs Free Energy 0.509398 Eh
Sum of electronic and zero-point Energies -1554.844517 Eh
Sum of electronic and thermal Energies -1554.811940 Eh
Sum of electronic and thermal Enthalpies -1554.810996 Eh
Sum of electronic and thermal Free Energies -1554.903715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0528 4.1258 3.2190 5.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3523 -196.5240 -189.9515 -3.9644 0.5876 -8.8617

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