GENERAL INFO

Title: /3l-phdavephos/3l-phdavephos-05-c2/3l-phdavephos-05-c2-opt 3l-phdavephos-05-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4361
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: -2239.29479363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6384 -1.0633 1.3933 4.9585

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.7152 -269.7110 -255.9448 -4.9208 0.7756 2.7156

JOB |

Energies

Energy Value Units
SCF Done: -2239.29479363 Eh
Zero-point correction 0.615453 Eh
Thermal correction to Energy 0.657359 Eh
Thermal correction to Enthalpy 0.658303 Eh
Thermal correction to Gibbs Free Energy 0.540694 Eh
Sum of electronic and zero-point Energies -2238.679340 Eh
Sum of electronic and thermal Energies -2238.637435 Eh
Sum of electronic and thermal Enthalpies -2238.636490 Eh
Sum of electronic and thermal Free Energies -2238.754100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6383 -1.0633 1.3933 4.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.7159 -269.7111 -255.9449 -4.9208 0.7756 2.7156

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