GENERAL INFO

Title: /3n-cymephos/3n-cymephos-99-lig/3n-cymephos-99-lig-opt 3n-cymephos-99-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4157
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C25H33P
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: -1311.73956063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8840 -0.0279 0.9299 1.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3600 -165.2962 -162.7371 -1.1834 0.0873 1.3010

JOB |

Energies

Energy Value Units
SCF Done: -1311.73956063 Eh
Zero-point correction 0.506976 Eh
Thermal correction to Energy 0.532256 Eh
Thermal correction to Enthalpy 0.533200 Eh
Thermal correction to Gibbs Free Energy 0.451780 Eh
Sum of electronic and zero-point Energies -1311.232584 Eh
Sum of electronic and thermal Energies -1311.207304 Eh
Sum of electronic and thermal Enthalpies -1311.206360 Eh
Sum of electronic and thermal Free Energies -1311.287781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8840 -0.0278 0.9298 1.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3601 -165.2961 -162.7369 -1.1833 0.0872 1.3010

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