GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-70-t4ob-2h2o/3x-tbubrettphos-70-t4ob-2h2o-opt 3x-tbubrettphos-70-t4ob-2h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3439
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H64BO8PPd
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: -2692.52153327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4614 -6.1335 0.3120 11.2799

Quadrupole moment

XX YY ZZ XY XZ YZ
-347.8618 -307.4793 -329.5052 -8.5683 8.4300 -5.5057

JOB |

Energies

Energy Value Units
SCF Done: -2692.52163390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3560 -6.1218 0.3860 11.1875

Quadrupole moment

XX YY ZZ XY XZ YZ
-347.6407 -307.0479 -329.8155 -8.5443 8.9992 -5.3551

JOB |

Energies

Energy Value Units
SCF Done: -2692.52163390 Eh
Zero-point correction 0.962397 Eh
Thermal correction to Energy 1.025866 Eh
Thermal correction to Enthalpy 1.026810 Eh
Thermal correction to Gibbs Free Energy 0.867748 Eh
Sum of electronic and zero-point Energies -2691.559237 Eh
Sum of electronic and thermal Energies -2691.495768 Eh
Sum of electronic and thermal Enthalpies -2691.494824 Eh
Sum of electronic and thermal Free Energies -2691.653886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3560 -6.1218 0.3860 11.1875

Quadrupole moment

XX YY ZZ XY XZ YZ
-347.6408 -307.0481 -329.8156 -8.5443 8.9992 -5.3550

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