GENERAL INFO

Title: /3n-cymephos/3n-cymephos-03-c1/3n-cymephos-03-c1-opt 3n-cymephos-03-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4203
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H44BO4PPd
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: -2151.97434675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2181 7.3194 -1.6932 7.5159

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.3500 -277.5256 -258.9100 2.2830 4.0222 6.0055

JOB |

Energies

Energy Value Units
SCF Done: -2151.97434675 Eh
Zero-point correction 0.705735 Eh
Thermal correction to Energy 0.747798 Eh
Thermal correction to Enthalpy 0.748742 Eh
Thermal correction to Gibbs Free Energy 0.633245 Eh
Sum of electronic and zero-point Energies -2151.268612 Eh
Sum of electronic and thermal Energies -2151.226549 Eh
Sum of electronic and thermal Enthalpies -2151.225605 Eh
Sum of electronic and thermal Free Energies -2151.341101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2181 7.3194 -1.6932 7.5159

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.3500 -277.5254 -258.9099 2.2832 4.0221 6.0054

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