GENERAL INFO

Title: /3f-pcy2tbu/3f-pcy2tbu-11-c4/3f-pcy2tbu-11-c4-opt 3f-pcy2tbu-11-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4753
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C26H41O2PPd
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: -1632.69924116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3996 -4.4064 -0.4084 5.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3642 -217.8612 -196.1123 1.9328 0.5740 0.8501

JOB |

Energies

Energy Value Units
SCF Done: -1632.69924116 Eh
Zero-point correction 0.605705 Eh
Thermal correction to Energy 0.638922 Eh
Thermal correction to Enthalpy 0.639866 Eh
Thermal correction to Gibbs Free Energy 0.543547 Eh
Sum of electronic and zero-point Energies -1632.093536 Eh
Sum of electronic and thermal Energies -1632.060319 Eh
Sum of electronic and thermal Enthalpies -1632.059375 Eh
Sum of electronic and thermal Free Energies -1632.155694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3996 -4.4064 -0.4084 5.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3641 -217.8611 -196.1123 1.9327 0.5740 0.8501

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