GENERAL INFO

Title: /3a-iprjohnphos/3a-iprjohnphos-84-lig 3a-iprjohnphos-84-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1476
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C18H23P
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: -1039.48161714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8211 -0.4671 -0.4956 1.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3551 -118.8809 -123.3464 0.9894 -2.1658 0.8515

JOB |

Energies

Energy Value Units
SCF Done: -1039.48161714 Eh
Zero-point correction 0.351108 Eh
Thermal correction to Energy 0.371189 Eh
Thermal correction to Enthalpy 0.372133 Eh
Thermal correction to Gibbs Free Energy 0.302975 Eh
Sum of electronic and zero-point Energies -1039.130509 Eh
Sum of electronic and thermal Energies -1039.110428 Eh
Sum of electronic and thermal Enthalpies -1039.109484 Eh
Sum of electronic and thermal Free Energies -1039.178642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8211 -0.4671 -0.4957 1.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3550 -118.8809 -123.3464 0.9894 -2.1658 0.8515

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