GENERAL INFO

Title: /3u-tbumephos/3u-tbumephos-22-c5/3u-tbumephos-22-c5-opt 3u-tbumephos-22-c5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3721
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H42BO5PPd
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: -2073.73338074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3004 4.6384 3.8196 6.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.9030 -241.4835 -258.1196 0.8749 5.4880 -4.7561

JOB |

Energies

Energy Value Units
SCF Done: -2073.73711426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8372 4.2529 3.9537 5.8669

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.7819 -238.6974 -258.8551 -1.3568 2.5238 -1.3482

JOB |

Energies

Energy Value Units
SCF Done: -2073.73711426 Eh
Zero-point correction 0.655893 Eh
Thermal correction to Energy 0.700383 Eh
Thermal correction to Enthalpy 0.701328 Eh
Thermal correction to Gibbs Free Energy 0.580473 Eh
Sum of electronic and zero-point Energies -2073.081222 Eh
Sum of electronic and thermal Energies -2073.036731 Eh
Sum of electronic and thermal Enthalpies -2073.035787 Eh
Sum of electronic and thermal Free Energies -2073.156642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8372 4.2530 3.9537 5.8669

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.7815 -238.6971 -258.8550 -1.3568 2.5238 -1.3481

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