GENERAL INFO

Title: /3c-phdavephos/3c-phdavephos-15-t2 3c-phdavephos-15-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1394
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: -2239.27149208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7484 -1.8253 1.4130 4.4021

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.5065 -260.8823 -266.7729 -4.9239 1.7331 -1.5457

JOB |

Energies

Energy Value Units
SCF Done: -2239.27149208 Eh
Zero-point correction 0.614781 Eh
Thermal correction to Energy 0.657149 Eh
Thermal correction to Enthalpy 0.658093 Eh
Thermal correction to Gibbs Free Energy 0.538669 Eh
Sum of electronic and zero-point Energies -2238.656711 Eh
Sum of electronic and thermal Energies -2238.614343 Eh
Sum of electronic and thermal Enthalpies -2238.613399 Eh
Sum of electronic and thermal Free Energies -2238.732823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7484 -1.8253 1.4131 4.4021

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.5066 -260.8820 -266.7729 -4.9239 1.7330 -1.5456

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