GENERAL INFO

Title: /3e-cymephos/3e-cymephos-05-c2 3e-cymephos-05-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1275
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: -2152.02499879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1449 -5.9106 0.7755 5.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.1471 -275.4417 -256.2690 -10.5814 1.0987 5.7636

JOB |

Energies

Energy Value Units
SCF Done: -2152.02499879 Eh
Zero-point correction 0.706394 Eh
Thermal correction to Energy 0.748517 Eh
Thermal correction to Enthalpy 0.749461 Eh
Thermal correction to Gibbs Free Energy 0.631941 Eh
Sum of electronic and zero-point Energies -2151.318605 Eh
Sum of electronic and thermal Energies -2151.276482 Eh
Sum of electronic and thermal Enthalpies -2151.275537 Eh
Sum of electronic and thermal Free Energies -2151.393058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1450 -5.9105 0.7755 5.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.1474 -275.4419 -256.2691 -10.5812 1.0985 5.7635

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