GENERAL INFO

Title: /3c-phdavephos/3c-phdavephos-22-c5 3c-phdavephos-22-c5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2508
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H37BNO5PPd
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: -2315.59021956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2986 0.7718 2.6873 3.6195

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.6994 -260.0805 -271.4916 5.6372 0.8003 -8.4215

JOB |

Energies

Energy Value Units
SCF Done: -2315.59023013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2724 0.7470 2.6840 3.5952

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.9751 -259.8849 -271.2426 5.5428 0.5347 -8.3282

JOB |

Energies

Energy Value Units
SCF Done: -2315.59023013 Eh
Zero-point correction 0.639927 Eh
Thermal correction to Energy 0.685122 Eh
Thermal correction to Enthalpy 0.686066 Eh
Thermal correction to Gibbs Free Energy 0.561578 Eh
Sum of electronic and zero-point Energies -2314.950303 Eh
Sum of electronic and thermal Energies -2314.905108 Eh
Sum of electronic and thermal Enthalpies -2314.904164 Eh
Sum of electronic and thermal Free Energies -2315.028652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2723 0.7470 2.6840 3.5952

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.9757 -259.8851 -271.2428 5.5428 0.5348 -8.3281

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