GENERAL INFO

Title: /3c-phdavephos/3c-phdavephos-06-c2-h2o 3c-phdavephos-06-c2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1412
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: -2315.60339437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0340 4.5594 -3.8127 6.6731

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.0766 -272.6123 -281.8888 0.3064 -1.2144 8.4972

JOB |

Energies

Energy Value Units
SCF Done: -2315.60339437 Eh
Zero-point correction 0.639163 Eh
Thermal correction to Energy 0.684053 Eh
Thermal correction to Enthalpy 0.684997 Eh
Thermal correction to Gibbs Free Energy 0.561189 Eh
Sum of electronic and zero-point Energies -2314.964231 Eh
Sum of electronic and thermal Energies -2314.919342 Eh
Sum of electronic and thermal Enthalpies -2314.918398 Eh
Sum of electronic and thermal Free Energies -2315.042206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0340 4.5595 -3.8128 6.6732

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.0759 -272.6120 -281.8889 0.3066 -1.2145 8.4970

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