GENERAL INFO

Title: /3m-tbudavephos/3m-tbudavephos-15-t2 3m-tbudavephos-15-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/916
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: -2091.89491148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8959 -3.2848 2.6696 5.7528

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.0162 -243.0690 -261.6980 -2.3669 -3.9840 1.4924

JOB |

Energies

Energy Value Units
SCF Done: -2091.89491148 Eh
Zero-point correction 0.674504 Eh
Thermal correction to Energy 0.718456 Eh
Thermal correction to Enthalpy 0.719400 Eh
Thermal correction to Gibbs Free Energy 0.599665 Eh
Sum of electronic and zero-point Energies -2091.220407 Eh
Sum of electronic and thermal Energies -2091.176456 Eh
Sum of electronic and thermal Enthalpies -2091.175511 Eh
Sum of electronic and thermal Free Energies -2091.295247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8959 -3.2849 2.6696 5.7528

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.0166 -243.0691 -261.6979 -2.3669 -3.9839 1.4924

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