GENERAL INFO

Title: /3q-adjohnphos/3q-adjohnphos-22-c5 3q-adjohnphos-22-c5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2171
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C42H52BO5PPd
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: -2498.17489438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0539 4.8778 0.2757 5.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.6988 -324.0178 -307.8894 12.8279 -3.5741 9.2992

JOB |

Energies

Energy Value Units
SCF Done: -2498.17934124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2219 4.5608 -0.1857 5.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.6358 -317.4176 -311.7005 8.9454 -6.3857 10.2297

JOB |

Energies

Energy Value Units
SCF Done: -2498.17934124 Eh
Zero-point correction 0.845981 Eh
Thermal correction to Energy 0.893230 Eh
Thermal correction to Enthalpy 0.894175 Eh
Thermal correction to Gibbs Free Energy 0.766321 Eh
Sum of electronic and zero-point Energies -2497.333360 Eh
Sum of electronic and thermal Energies -2497.286111 Eh
Sum of electronic and thermal Enthalpies -2497.285167 Eh
Sum of electronic and thermal Free Energies -2497.413021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2219 4.5608 -0.1856 5.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.6354 -317.4169 -311.7002 8.9456 -6.3857 10.2298

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