GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cn05-c2/3t-tbujohnphos-6cn05-c2-opt 3t_tbujohnphos_6cn05_c2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5371
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: -2050.29282566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3230 -2.4160 0.2179 8.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.7267 -242.5639 -243.9384 -18.5362 13.5534 8.1060

JOB |

Energies

Energy Value Units
SCF Done: -2050.29282566 Eh
Zero-point correction 0.602958 Eh
Thermal correction to Energy 0.644193 Eh
Thermal correction to Enthalpy 0.645137 Eh
Thermal correction to Gibbs Free Energy 0.531444 Eh
Sum of electronic and zero-point Energies -2049.689868 Eh
Sum of electronic and thermal Energies -2049.648632 Eh
Sum of electronic and thermal Enthalpies -2049.647688 Eh
Sum of electronic and thermal Free Energies -2049.761381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3230 -2.4160 0.2179 8.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.7268 -242.5639 -243.9385 -18.5364 13.5533 8.1060

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