GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6omee05-ec2/3h-ptbu3-6omee05-ec2-opt 3h_ptbu3_6omee05_ec2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5553
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H50BO5PPd
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: -2002.41180961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6633 3.3024 -2.5962 5.5737

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.8385 -225.2179 -246.0543 7.7976 2.5434 11.5826

JOB |

Energies

Energy Value Units
SCF Done: -2002.41180961 Eh
Zero-point correction 0.730595 Eh
Thermal correction to Energy 0.774939 Eh
Thermal correction to Enthalpy 0.775884 Eh
Thermal correction to Gibbs Free Energy 0.656847 Eh
Sum of electronic and zero-point Energies -2001.681215 Eh
Sum of electronic and thermal Energies -2001.636870 Eh
Sum of electronic and thermal Enthalpies -2001.635926 Eh
Sum of electronic and thermal Free Energies -2001.754962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6632 3.3024 -2.5963 5.5737

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.8386 -225.2181 -246.0544 7.7974 2.5435 11.5827

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