GENERAL INFO

Title: /3e-pcy3/3e-pcy3-98-lpd0/3e-pcy3-98-lpd0-opt 3e-pcy3-98-lpd0-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4779
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C18H33PPd
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: -1173.42219383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0987 -0.4557 1.8468 1.9048

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2299 -148.2907 -149.1253 -0.0126 0.0445 0.2305

JOB |

Energies

Energy Value Units
SCF Done: -1173.42219383 Eh
Zero-point correction 0.470018 Eh
Thermal correction to Energy 0.491910 Eh
Thermal correction to Enthalpy 0.492855 Eh
Thermal correction to Gibbs Free Energy 0.418513 Eh
Sum of electronic and zero-point Energies -1172.952176 Eh
Sum of electronic and thermal Energies -1172.930283 Eh
Sum of electronic and thermal Enthalpies -1172.929339 Eh
Sum of electronic and thermal Free Energies -1173.003681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0987 -0.4557 1.8469 1.9048

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2299 -148.2908 -149.1253 -0.0126 0.0445 0.2305

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