GENERAL INFO

Title: /3l-phdavephos/3l-phdavephos-03-c1/3l-phdavephos-03-c1-opt 3l-phdavephos-03-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4365
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: -2239.23746704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1256 -8.1143 1.3960 8.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.7013 -279.5022 -258.2772 1.8794 -6.8535 3.2275

JOB |

Energies

Energy Value Units
SCF Done: -2239.24481971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0695 -8.9956 -0.0080 8.9959

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.0549 -278.4548 -260.4542 2.8530 -8.0135 0.3514

JOB |

Energies

Energy Value Units
SCF Done: -2239.24481971 Eh
Zero-point correction 0.613987 Eh
Thermal correction to Energy 0.656203 Eh
Thermal correction to Enthalpy 0.657147 Eh
Thermal correction to Gibbs Free Energy 0.540484 Eh
Sum of electronic and zero-point Energies -2238.630833 Eh
Sum of electronic and thermal Energies -2238.588617 Eh
Sum of electronic and thermal Enthalpies -2238.587673 Eh
Sum of electronic and thermal Free Energies -2238.704335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0696 -8.9956 -0.0081 8.9959

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.0545 -278.4546 -260.4541 2.8529 -8.0136 0.3514

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