GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-99-lig/3h-ptbu3-99-lig-opt 3h-ptbu3-99-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4561
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C12H27P
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: -813.629468256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0296 0.0505 0.2386 1.0581

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8698 -94.0515 -94.1458 0.0193 0.4102 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -813.629468256 Eh
Zero-point correction 0.357057 Eh
Thermal correction to Energy 0.375439 Eh
Thermal correction to Enthalpy 0.376383 Eh
Thermal correction to Gibbs Free Energy 0.315264 Eh
Sum of electronic and zero-point Energies -813.272411 Eh
Sum of electronic and thermal Energies -813.254029 Eh
Sum of electronic and thermal Enthalpies -813.253085 Eh
Sum of electronic and thermal Free Energies -813.314204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0296 0.0505 0.2386 1.0581

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8698 -94.0515 -94.1458 0.0193 0.4102 -0.0041

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