GENERAL INFO

Title: /3g-ptbu2cy/3g-ptbu2cy-09-c3/3g-ptbu2cy-09-c3-opt 3g-ptbu2cy-09-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4703
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: -1555.44113594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5615 4.3390 0.3488 5.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7703 -204.7245 -186.0445 -0.0506 6.1667 2.9078

JOB |

Energies

Energy Value Units
SCF Done: -1555.44113594 Eh
Zero-point correction 0.566919 Eh
Thermal correction to Energy 0.599864 Eh
Thermal correction to Enthalpy 0.600808 Eh
Thermal correction to Gibbs Free Energy 0.505828 Eh
Sum of electronic and zero-point Energies -1554.874217 Eh
Sum of electronic and thermal Energies -1554.841272 Eh
Sum of electronic and thermal Enthalpies -1554.840327 Eh
Sum of electronic and thermal Free Energies -1554.935308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5614 4.3390 0.3488 5.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7702 -204.7245 -186.0445 -0.0506 6.1667 2.9078

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