GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6cne03-ec1/3h-ptbu3-6cne03-ec1-opt 3h_ptbu3_6cne03_ec1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5631
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H47BNO4PPd
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: -1980.11828312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0035 -6.3455 1.7371 6.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.8540 -276.3306 -265.7859 3.6227 9.5346 -26.3296

JOB |

Energies

Energy Value Units
SCF Done: -1980.11828312 Eh
Zero-point correction 0.696491 Eh
Thermal correction to Energy 0.740359 Eh
Thermal correction to Enthalpy 0.741303 Eh
Thermal correction to Gibbs Free Energy 0.623888 Eh
Sum of electronic and zero-point Energies -1979.421792 Eh
Sum of electronic and thermal Energies -1979.377924 Eh
Sum of electronic and thermal Enthalpies -1979.376980 Eh
Sum of electronic and thermal Free Energies -1979.494395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0036 -6.3455 1.7372 6.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.8539 -276.3303 -265.7859 3.6226 9.5345 -26.3295

Report data Creative Commons License
This HTML file Creative Commons License