GENERAL INFO

Title: /2i-ptbu2cy/2i-ptbu2cy-84-lig 2i-ptbu2cy-84-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1673
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C14H29P
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: -890.917026927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1740 0.1095 -1.0667 1.0863

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0972 -105.3804 -110.1265 0.3491 -1.1411 0.2019

JOB |

Energies

Energy Value Units
SCF Done: -890.917026927 Eh
Zero-point correction 0.394009 Eh
Thermal correction to Energy 0.412996 Eh
Thermal correction to Enthalpy 0.413940 Eh
Thermal correction to Gibbs Free Energy 0.350159 Eh
Sum of electronic and zero-point Energies -890.523018 Eh
Sum of electronic and thermal Energies -890.504031 Eh
Sum of electronic and thermal Enthalpies -890.503087 Eh
Sum of electronic and thermal Free Energies -890.566868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1740 0.1095 -1.0667 1.0863

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0972 -105.3804 -110.1265 0.3491 -1.1411 0.2019

Report data Creative Commons License
This HTML file Creative Commons License