GENERAL INFO

Title: /3n-cymephos/3n-cymephos-22-c5/3n-cymephos-22-c5-opt 3n-cymephos-22-c5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4165
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H46BO5PPd
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: -2228.32137682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1325 6.3049 -1.6596 6.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.1859 -284.2345 -275.1285 0.9049 -0.9831 -1.7968

JOB |

Energies

Energy Value Units
SCF Done: -2228.32505586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0149 7.0627 -1.3046 7.2536

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.2759 -283.4096 -275.6735 -1.3140 -0.9725 -2.6728

JOB |

Energies

Energy Value Units
SCF Done: -2228.32505586 Eh
Zero-point correction 0.731060 Eh
Thermal correction to Energy 0.776048 Eh
Thermal correction to Enthalpy 0.776993 Eh
Thermal correction to Gibbs Free Energy 0.653231 Eh
Sum of electronic and zero-point Energies -2227.593996 Eh
Sum of electronic and thermal Energies -2227.549007 Eh
Sum of electronic and thermal Enthalpies -2227.548063 Eh
Sum of electronic and thermal Free Energies -2227.671825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0149 7.0628 -1.3046 7.2536

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.2764 -283.4098 -275.6739 -1.3141 -0.9723 -2.6728

Report data Creative Commons License
This HTML file Creative Commons License