GENERAL INFO

Title: /3d-cyjohnphos/3d-cyjohnphos-48-c-ref 3d-cyjohnphos-48-c-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1306
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H33O2PPd
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: -1551.85234484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8211 4.1658 -4.1705 5.9516

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3628 -192.3250 -186.9013 7.5236 -2.0329 5.6082

JOB |

Energies

Energy Value Units
SCF Done: -1551.85234484 Eh
Zero-point correction 0.508747 Eh
Thermal correction to Energy 0.537265 Eh
Thermal correction to Enthalpy 0.538209 Eh
Thermal correction to Gibbs Free Energy 0.451397 Eh
Sum of electronic and zero-point Energies -1551.343598 Eh
Sum of electronic and thermal Energies -1551.315080 Eh
Sum of electronic and thermal Enthalpies -1551.314136 Eh
Sum of electronic and thermal Free Energies -1551.400948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8211 4.1658 -4.1705 5.9516

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3628 -192.3251 -186.9014 7.5235 -2.0328 5.6083

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