GENERAL INFO

Title: /3f-davephos/3f-davephos-24-t5 3f-davephos-24-t5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2469
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H49BNO5PPd
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: -2322.74960145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2221 -0.8824 0.1165 1.5119

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.9009 -268.0337 -292.0570 -4.2998 -0.4781 0.9788

JOB |

Energies

Energy Value Units
SCF Done: -2322.75255668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0683 -1.2799 2.0357 2.4056

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.8482 -269.1988 -292.4962 3.1031 -0.5826 -1.0462

JOB |

Energies

Energy Value Units
SCF Done: -2322.75255668 Eh
Zero-point correction 0.773788 Eh
Thermal correction to Energy 0.821575 Eh
Thermal correction to Enthalpy 0.822519 Eh
Thermal correction to Gibbs Free Energy 0.692725 Eh
Sum of electronic and zero-point Energies -2321.978769 Eh
Sum of electronic and thermal Energies -2321.930982 Eh
Sum of electronic and thermal Enthalpies -2321.930037 Eh
Sum of electronic and thermal Free Energies -2322.059832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0683 -1.2799 2.0357 2.4056

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.8481 -269.1988 -292.4962 3.1031 -0.5825 -1.0462

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