GENERAL INFO

Title: /3f-davephos/3f-davephos-22-c5 3f-davephos-22-c5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2470
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H49BNO5PPd
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: -2322.78563443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0610 6.6339 1.8674 7.9992

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.6666 -299.5664 -282.8153 6.9058 -1.3992 -0.8701

JOB |

Energies

Energy Value Units
SCF Done: -2322.78580199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1111 6.6012 1.9358 8.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.1320 -298.8169 -282.8896 6.6099 -1.3901 -0.5692

JOB |

Energies

Energy Value Units
SCF Done: -2322.78580199 Eh
Zero-point correction 0.773984 Eh
Thermal correction to Energy 0.822378 Eh
Thermal correction to Enthalpy 0.823322 Eh
Thermal correction to Gibbs Free Energy 0.691402 Eh
Sum of electronic and zero-point Energies -2322.011818 Eh
Sum of electronic and thermal Energies -2321.963424 Eh
Sum of electronic and thermal Enthalpies -2321.962480 Eh
Sum of electronic and thermal Free Energies -2322.094400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1111 6.6012 1.9358 8.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.1321 -298.8170 -282.8896 6.6099 -1.3901 -0.5692

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