GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6cne08-ec3-bpinoh/3h-ptbu3-6cne08-ec3-bpinoh-opt 3h_ptbu3_6cne08_ec3_bpinoh
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5621
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H49BNO5PPd
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: -2056.48090732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8958 -6.3565 -0.4472 6.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.5998 -270.8417 -248.1477 43.7984 -14.2741 10.9363

JOB |

Energies

Energy Value Units
SCF Done: -2056.48090732 Eh
Zero-point correction 0.721603 Eh
Thermal correction to Energy 0.767738 Eh
Thermal correction to Enthalpy 0.768682 Eh
Thermal correction to Gibbs Free Energy 0.642995 Eh
Sum of electronic and zero-point Energies -2055.759304 Eh
Sum of electronic and thermal Energies -2055.713170 Eh
Sum of electronic and thermal Enthalpies -2055.712226 Eh
Sum of electronic and thermal Free Energies -2055.837913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8958 -6.3565 -0.4472 6.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.5997 -270.8416 -248.1477 43.7984 -14.2740 10.9362

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