GENERAL INFO

Title: /3m-tbudavephos/3m-tbudavephos-03-c1 3m-tbudavephos-03-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/939
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H43BNO4PPd
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: -2091.86636445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3892 2.3058 0.2721 6.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.6388 -252.5411 -239.6861 -5.3743 4.7118 -1.8082

JOB |

Energies

Energy Value Units
SCF Done: -2091.86636445 Eh
Zero-point correction 0.674713 Eh
Thermal correction to Energy 0.718221 Eh
Thermal correction to Enthalpy 0.719165 Eh
Thermal correction to Gibbs Free Energy 0.602431 Eh
Sum of electronic and zero-point Energies -2091.191652 Eh
Sum of electronic and thermal Energies -2091.148144 Eh
Sum of electronic and thermal Enthalpies -2091.147200 Eh
Sum of electronic and thermal Free Energies -2091.263933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3892 2.3058 0.2721 6.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.6390 -252.5410 -239.6862 -5.3744 4.7118 -1.8081

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