GENERAL INFO

Title: /3m-tbudavephos/3m-tbudavephos-22-c5 3m-tbudavephos-22-c5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2327
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H45BNO5PPd
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: -2168.20360116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6536 -0.3256 1.8231 4.0962

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.5374 -255.6031 -258.0255 -5.8403 5.6165 6.0647

JOB |

Energies

Energy Value Units
SCF Done: -2168.20657746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2897 1.1905 4.2662 6.1659

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.8369 -264.4259 -265.9888 -1.0346 10.0852 0.5116

JOB |

Energies

Energy Value Units
SCF Done: -2168.20657746 Eh
Zero-point correction 0.700421 Eh
Thermal correction to Energy 0.746755 Eh
Thermal correction to Enthalpy 0.747699 Eh
Thermal correction to Gibbs Free Energy 0.623845 Eh
Sum of electronic and zero-point Energies -2167.506156 Eh
Sum of electronic and thermal Energies -2167.459822 Eh
Sum of electronic and thermal Enthalpies -2167.458878 Eh
Sum of electronic and thermal Free Energies -2167.582733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2897 1.1905 4.2662 6.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.8369 -264.4260 -265.9885 -1.0346 10.0851 0.5115

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