GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cn06-c2-h2o/3t-tbujohnphos-6cn06-c2-h2o-opt 3t_tbujohnphos_6cn06_c2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5369
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H39BNO5PPd
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: -2126.59674793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2895 -1.9464 1.2512 9.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.6580 -259.1542 -249.7655 -22.7188 -10.8829 3.7298

JOB |

Energies

Energy Value Units
SCF Done: -2126.59674793 Eh
Zero-point correction 0.627941 Eh
Thermal correction to Energy 0.671938 Eh
Thermal correction to Enthalpy 0.672882 Eh
Thermal correction to Gibbs Free Energy 0.553472 Eh
Sum of electronic and zero-point Energies -2125.968807 Eh
Sum of electronic and thermal Energies -2125.924810 Eh
Sum of electronic and thermal Enthalpies -2125.923866 Eh
Sum of electronic and thermal Free Energies -2126.043276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2895 -1.9464 1.2512 9.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.6584 -259.1543 -249.7655 -22.7190 -10.8829 3.7298

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