GENERAL INFO

Title: /3e-pcy3/3e-pcy3-96-hc4/3e-pcy3-96-hc4-opt 3e-pcy3-96-hc4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4783
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C38H47PPd
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: -1942.54099442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7085 -2.4622 -1.2394 6.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.7727 -258.0378 -252.1146 -2.3024 -3.6354 -0.8882

JOB |

Energies

Energy Value Units
SCF Done: -1942.54099442 Eh
Zero-point correction 0.737281 Eh
Thermal correction to Energy 0.776164 Eh
Thermal correction to Enthalpy 0.777108 Eh
Thermal correction to Gibbs Free Energy 0.661529 Eh
Sum of electronic and zero-point Energies -1941.803713 Eh
Sum of electronic and thermal Energies -1941.764830 Eh
Sum of electronic and thermal Enthalpies -1941.763886 Eh
Sum of electronic and thermal Free Energies -1941.879466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7085 -2.4622 -1.2395 6.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.7728 -258.0378 -252.1146 -2.3023 -3.6354 -0.8882

Report data Creative Commons License
This HTML file Creative Commons License