GENERAL INFO

Title: /3e-cymephos/3e-cymephos-15-t2 3e-cymephos-15-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2486
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: -2151.99303194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4116 3.8753 -0.7938 5.2237

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.7947 -264.4756 -264.4365 0.1142 2.3077 -5.5178

JOB |

Energies

Energy Value Units
SCF Done: -2151.99315972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3636 3.8538 -0.7525 5.1703

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.5216 -264.6464 -264.6557 -0.1444 2.2367 -5.8015

JOB |

Energies

Energy Value Units
SCF Done: -2151.99315972 Eh
Zero-point correction 0.705054 Eh
Thermal correction to Energy 0.748006 Eh
Thermal correction to Enthalpy 0.748950 Eh
Thermal correction to Gibbs Free Energy 0.627792 Eh
Sum of electronic and zero-point Energies -2151.288106 Eh
Sum of electronic and thermal Energies -2151.245154 Eh
Sum of electronic and thermal Enthalpies -2151.244210 Eh
Sum of electronic and thermal Free Energies -2151.365367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3636 3.8539 -0.7524 5.1703

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.5219 -264.6464 -264.6556 -0.1444 2.2368 -5.8015

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