GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cne08-ec3-bpinoh/3t-tbujohnphos-6cne08-ec3-bpinoh-opt 3t_tbujohnphos_6cne08_ec3_bpinoh
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5323
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C37H49BNO5PPd
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: -2360.79671086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5592 7.0895 -0.2480 8.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-362.2250 -295.8492 -278.2014 36.9871 -0.0640 -1.6485

JOB |

Energies

Energy Value Units
SCF Done: -2360.79671086 Eh
Zero-point correction 0.771853 Eh
Thermal correction to Energy 0.821278 Eh
Thermal correction to Enthalpy 0.822222 Eh
Thermal correction to Gibbs Free Energy 0.692484 Eh
Sum of electronic and zero-point Energies -2360.024858 Eh
Sum of electronic and thermal Energies -2359.975433 Eh
Sum of electronic and thermal Enthalpies -2359.974489 Eh
Sum of electronic and thermal Free Energies -2360.104227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5592 7.0896 -0.2480 8.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-362.2248 -295.8492 -278.2014 36.9870 -0.0639 -1.6486

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