GENERAL INFO

Title: /3v-tbudavephos/3v-tbudavephos-05-c2/3v-tbudavephos-05-c2-opt 3v-tbudavephos-05-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3701
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: -2091.92059378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2127 -4.0866 2.1868 5.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.1828 -252.2379 -261.9301 0.1431 4.5235 10.9666

JOB |

Energies

Energy Value Units
SCF Done: -2091.92059378 Eh
Zero-point correction 0.675207 Eh
Thermal correction to Energy 0.718803 Eh
Thermal correction to Enthalpy 0.719747 Eh
Thermal correction to Gibbs Free Energy 0.601662 Eh
Sum of electronic and zero-point Energies -2091.245386 Eh
Sum of electronic and thermal Energies -2091.201790 Eh
Sum of electronic and thermal Enthalpies -2091.200846 Eh
Sum of electronic and thermal Free Energies -2091.318931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2127 -4.0866 2.1868 5.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.1823 -252.2378 -261.9301 0.1431 4.5234 10.9666

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