GENERAL INFO

Title: /9a-cbujohnphos/9a-cbujohnphos-42-p1/9a-cbujohnphos-42-p1-opt 9a-cbujohnphos-42-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3183
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C50H54OP2Pd
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: -2819.26442620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0851 4.0809 -2.1948 5.0812

Quadrupole moment

XX YY ZZ XY XZ YZ
-335.4668 -343.7645 -335.0584 1.8032 6.9716 7.8989

JOB |

Energies

Energy Value Units
SCF Done: -2819.26442620 Eh
Zero-point correction 0.883080 Eh
Thermal correction to Energy 0.935608 Eh
Thermal correction to Enthalpy 0.936552 Eh
Thermal correction to Gibbs Free Energy 0.795628 Eh
Sum of electronic and zero-point Energies -2818.381346 Eh
Sum of electronic and thermal Energies -2818.328818 Eh
Sum of electronic and thermal Enthalpies -2818.327874 Eh
Sum of electronic and thermal Free Energies -2818.468798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0851 4.0809 -2.1948 5.0811

Quadrupole moment

XX YY ZZ XY XZ YZ
-335.4678 -343.7649 -335.0586 1.8033 6.9715 7.8990

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