GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6cn13-t1/3h-ptbu3-6cn13-t1-opt 3h_ptbu3_6cn13_t1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5653
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C23H37BNO4PPd
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: -1745.93805345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3212 2.1025 -0.0468 7.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.6190 -227.5084 -202.2993 -23.1602 -11.5722 -8.7755

JOB |

Energies

Energy Value Units
SCF Done: -1745.93805345 Eh
Zero-point correction 0.553784 Eh
Thermal correction to Energy 0.591142 Eh
Thermal correction to Enthalpy 0.592087 Eh
Thermal correction to Gibbs Free Energy 0.488703 Eh
Sum of electronic and zero-point Energies -1745.384269 Eh
Sum of electronic and thermal Energies -1745.346911 Eh
Sum of electronic and thermal Enthalpies -1745.345967 Eh
Sum of electronic and thermal Free Energies -1745.449351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3212 2.1025 -0.0468 7.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.6193 -227.5085 -202.2994 -23.1603 -11.5722 -8.7756

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