GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6cn11-c4/3h-ptbu3-6cn11-c4-opt 3h_ptbu3_6cn11_c4
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5657
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C23H36NO2PPd
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: -1570.18839936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1455 -1.1599 1.1356 3.5397

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.4818 -204.8968 -197.8598 -16.0390 22.4876 17.3229

JOB |

Energies

Energy Value Units
SCF Done: -1570.18839936 Eh
Zero-point correction 0.529380 Eh
Thermal correction to Energy 0.563746 Eh
Thermal correction to Enthalpy 0.564690 Eh
Thermal correction to Gibbs Free Energy 0.465736 Eh
Sum of electronic and zero-point Energies -1569.659020 Eh
Sum of electronic and thermal Energies -1569.624653 Eh
Sum of electronic and thermal Enthalpies -1569.623709 Eh
Sum of electronic and thermal Free Energies -1569.722664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1455 -1.1599 1.1357 3.5397

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.4818 -204.8968 -197.8597 -16.0389 22.4875 17.3230

Report data Creative Commons License
This HTML file Creative Commons License