GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cn03-c1/3e-pcy3-6cn03-c1-opt 3e_pcy3_6cn03_c1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5821
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H43BNO4PPd
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: -1977.79659510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7503 3.6928 -0.0826 5.2639

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.5979 -234.3683 -280.9596 -2.3178 -15.3174 10.9141

JOB |

Energies

Energy Value Units
SCF Done: -1977.79659510 Eh
Zero-point correction 0.665075 Eh
Thermal correction to Energy 0.704406 Eh
Thermal correction to Enthalpy 0.705350 Eh
Thermal correction to Gibbs Free Energy 0.594587 Eh
Sum of electronic and zero-point Energies -1977.131520 Eh
Sum of electronic and thermal Energies -1977.092189 Eh
Sum of electronic and thermal Enthalpies -1977.091245 Eh
Sum of electronic and thermal Free Energies -1977.202008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7503 3.6928 -0.0827 5.2639

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.5978 -234.3683 -280.9594 -2.3179 -15.3174 10.9140

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