GENERAL INFO

Title: /3d-pcpt3/3d-pcpt3-99-lig/3d-pcpt3-99-lig-opt 3d-pcpt3-99-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4899
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C15H27P
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: -927.758712303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1220 -0.2853 -1.1730 1.2133

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2435 -108.7471 -112.2798 -0.4270 -0.7148 -0.8594

JOB |

Energies

Energy Value Units
SCF Done: -927.758712303 Eh
Zero-point correction 0.383357 Eh
Thermal correction to Energy 0.400810 Eh
Thermal correction to Enthalpy 0.401754 Eh
Thermal correction to Gibbs Free Energy 0.336498 Eh
Sum of electronic and zero-point Energies -927.375355 Eh
Sum of electronic and thermal Energies -927.357902 Eh
Sum of electronic and thermal Enthalpies -927.356958 Eh
Sum of electronic and thermal Free Energies -927.422214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1220 -0.2853 -1.1730 1.2133

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2435 -108.7471 -112.2797 -0.4270 -0.7148 -0.8594

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