GENERAL INFO

Title: /9a-cbujohnphos/9a-cbujohnphos-09-c3 9a-cbujohnphos-09-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/671
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H33O2PPd
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: -1780.02469913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3004 -1.0152 -3.1954 4.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.4176 -215.3523 -218.9489 -5.1492 0.0241 -7.3711

JOB |

Energies

Energy Value Units
SCF Done: -1780.02469913 Eh
Zero-point correction 0.538850 Eh
Thermal correction to Energy 0.572570 Eh
Thermal correction to Enthalpy 0.573515 Eh
Thermal correction to Gibbs Free Energy 0.472985 Eh
Sum of electronic and zero-point Energies -1779.485849 Eh
Sum of electronic and thermal Energies -1779.452129 Eh
Sum of electronic and thermal Enthalpies -1779.451185 Eh
Sum of electronic and thermal Free Energies -1779.551714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3004 -1.0152 -3.1954 4.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.4175 -215.3523 -218.9487 -5.1492 0.0240 -7.3711

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