GENERAL INFO

Title: /3f-pcy2tbu/3f-pcy2tbu-99-lig/3f-pcy2tbu-99-lig-opt 3f-pcy2tbu-99-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4723
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C16H31P
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: -968.200443249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8148 -0.1863 0.8101 1.1640

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6758 -116.4694 -118.7914 -0.5100 -0.3230 -0.7061

JOB |

Energies

Energy Value Units
SCF Done: -968.200443249 Eh
Zero-point correction 0.431602 Eh
Thermal correction to Energy 0.451113 Eh
Thermal correction to Enthalpy 0.452057 Eh
Thermal correction to Gibbs Free Energy 0.385432 Eh
Sum of electronic and zero-point Energies -967.768842 Eh
Sum of electronic and thermal Energies -967.749331 Eh
Sum of electronic and thermal Enthalpies -967.748387 Eh
Sum of electronic and thermal Free Energies -967.815011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8148 -0.1863 0.8101 1.1640

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6759 -116.4694 -118.7914 -0.5100 -0.3230 -0.7061

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