GENERAL INFO

Title: /3l-tbumephos/3l-tbumephos-06-c2-h2o 3l-tbumephos-06-c2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/980
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: -2073.75290088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6259 -3.0256 -2.4642 6.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.2093 -242.3096 -252.8900 2.6240 9.7461 -8.5554

JOB |

Energies

Energy Value Units
SCF Done: -2073.75290088 Eh
Zero-point correction 0.656645 Eh
Thermal correction to Energy 0.699940 Eh
Thermal correction to Enthalpy 0.700885 Eh
Thermal correction to Gibbs Free Energy 0.584170 Eh
Sum of electronic and zero-point Energies -2073.096256 Eh
Sum of electronic and thermal Energies -2073.052960 Eh
Sum of electronic and thermal Enthalpies -2073.052016 Eh
Sum of electronic and thermal Free Energies -2073.168731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6260 -3.0256 -2.4642 6.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.2096 -242.3097 -252.8900 2.6240 9.7459 -8.5554

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