GENERAL INFO

Title: /3l-phdavephos/3l-phdavephos-13-t1/3l-phdavephos-13-t1-opt 3l-phdavephos-13-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4345
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H35BNO4PPd
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: -2239.25817532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2042 0.1339 2.1637 3.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.2817 -263.0017 -266.6349 -3.1013 6.5501 -0.0251

JOB |

Energies

Energy Value Units
SCF Done: -2239.25817532 Eh
Zero-point correction 0.614322 Eh
Thermal correction to Energy 0.656279 Eh
Thermal correction to Enthalpy 0.657223 Eh
Thermal correction to Gibbs Free Energy 0.541118 Eh
Sum of electronic and zero-point Energies -2238.643854 Eh
Sum of electronic and thermal Energies -2238.601897 Eh
Sum of electronic and thermal Enthalpies -2238.600953 Eh
Sum of electronic and thermal Free Energies -2238.717058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2041 0.1339 2.1637 3.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.2817 -263.0016 -266.6348 -3.1014 6.5501 -0.0251

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