GENERAL INFO

Title: /3e-cymephos/3e-cymephos-13-t1 3e-cymephos-13-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1261
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: -2151.98356032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6245 0.0110 -0.1909 3.6295

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.3093 -261.8314 -261.0475 12.4594 -0.8142 0.6325

JOB |

Energies

Energy Value Units
SCF Done: -2151.98356032 Eh
Zero-point correction 0.705133 Eh
Thermal correction to Energy 0.747593 Eh
Thermal correction to Enthalpy 0.748537 Eh
Thermal correction to Gibbs Free Energy 0.630978 Eh
Sum of electronic and zero-point Energies -2151.278427 Eh
Sum of electronic and thermal Energies -2151.235968 Eh
Sum of electronic and thermal Enthalpies -2151.235024 Eh
Sum of electronic and thermal Free Energies -2151.352582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6245 0.0110 -0.1909 3.6295

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.3088 -261.8312 -261.0474 12.4597 -0.8142 0.6325

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