GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cn13-t1/3t-tbujohnphos-6cn13-t1-opt 3t_tbujohnphos_6cn13_t1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5355
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H37BNO4PPd
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: -2050.25282870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7198 -1.6380 -1.4774 8.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.3464 -241.2149 -263.5570 14.9159 19.0024 -12.2498

JOB |

Energies

Energy Value Units
SCF Done: -2050.25282870 Eh
Zero-point correction 0.602145 Eh
Thermal correction to Energy 0.643527 Eh
Thermal correction to Enthalpy 0.644471 Eh
Thermal correction to Gibbs Free Energy 0.531730 Eh
Sum of electronic and zero-point Energies -2049.650684 Eh
Sum of electronic and thermal Energies -2049.609302 Eh
Sum of electronic and thermal Enthalpies -2049.608358 Eh
Sum of electronic and thermal Free Energies -2049.721099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7198 -1.6381 -1.4773 8.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.3462 -241.2149 -263.5570 14.9160 19.0022 -12.2498

Report data Creative Commons License
This HTML file Creative Commons License