GENERAL INFO

Title: /9d-mejohnphos/9d-mejohnphos-99-lig/9d-mejohnphos-99-lig-opt 9d-mejohnphos-99-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2995
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C14H15P
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: -882.557014289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3248 0.1011 0.8923 0.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9077 -92.9898 -97.7218 -0.1007 0.7456 -0.7451

JOB |

Energies

Energy Value Units
SCF Done: -882.557014289 Eh
Zero-point correction 0.240924 Eh
Thermal correction to Energy 0.255415 Eh
Thermal correction to Enthalpy 0.256360 Eh
Thermal correction to Gibbs Free Energy 0.199514 Eh
Sum of electronic and zero-point Energies -882.316090 Eh
Sum of electronic and thermal Energies -882.301599 Eh
Sum of electronic and thermal Enthalpies -882.300655 Eh
Sum of electronic and thermal Free Energies -882.357501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3248 0.1011 0.8923 0.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9077 -92.9898 -97.7218 -0.1007 0.7456 -0.7451

Report data Creative Commons License
This HTML file Creative Commons License