GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6omee08-ec3-bpinoh/3t-tbujohnphos-6omee08-ec3-bpinoh-opt 3t_tbujohnphos_6omee08_ec3_bpinoh
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5249
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C37H52BO6PPd
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: -2383.03129127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2565 3.8206 0.5062 4.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.7853 -282.8420 -283.8090 -2.7267 5.4264 -5.1997

JOB |

Energies

Energy Value Units
SCF Done: -2383.03129127 Eh
Zero-point correction 0.804450 Eh
Thermal correction to Energy 0.854723 Eh
Thermal correction to Enthalpy 0.855667 Eh
Thermal correction to Gibbs Free Energy 0.724318 Eh
Sum of electronic and zero-point Energies -2382.226842 Eh
Sum of electronic and thermal Energies -2382.176569 Eh
Sum of electronic and thermal Enthalpies -2382.175624 Eh
Sum of electronic and thermal Free Energies -2382.306973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2565 3.8207 0.5063 4.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.7852 -282.8421 -283.8091 -2.7267 5.4266 -5.1997

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