GENERAL INFO

Title: /3j-iprjohnphos/3j-iprjohnphos-22-c5/3j-iprjohnphos-22-c5-opt 3j-iprjohnphos-22-c5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4461
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H36BO5PPd
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: -1956.06307415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5090 6.3536 0.6612 6.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.5380 -233.9448 -234.7568 -2.3649 -2.0218 -0.8124

JOB |

Energies

Energy Value Units
SCF Done: -1956.06666743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4631 6.6442 1.0890 6.7487

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.9534 -230.0518 -235.2962 -3.5786 -3.0953 -0.3309

JOB |

Energies

Energy Value Units
SCF Done: -1956.06666743 Eh
Zero-point correction 0.575114 Eh
Thermal correction to Energy 0.614930 Eh
Thermal correction to Enthalpy 0.615874 Eh
Thermal correction to Gibbs Free Energy 0.503988 Eh
Sum of electronic and zero-point Energies -1955.491553 Eh
Sum of electronic and thermal Energies -1955.451737 Eh
Sum of electronic and thermal Enthalpies -1955.450793 Eh
Sum of electronic and thermal Free Energies -1955.562679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4631 6.6442 1.0890 6.7487

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.9534 -230.0518 -235.2964 -3.5788 -3.0952 -0.3308

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