GENERAL INFO

Title: /3e-pcy3/3e-pcy3-93-hc3/3e-pcy3-93-hc3-opt 3e-pcy3-93-hc3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4789
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C38H50BO3PPd
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: -2194.60221320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9789 -4.2312 2.2736 6.9182

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.3649 -289.6652 -280.1554 1.6394 -5.6018 8.1261

JOB |

Energies

Energy Value Units
SCF Done: -2194.60221320 Eh
Zero-point correction 0.787604 Eh
Thermal correction to Energy 0.831760 Eh
Thermal correction to Enthalpy 0.832704 Eh
Thermal correction to Gibbs Free Energy 0.707301 Eh
Sum of electronic and zero-point Energies -2193.814609 Eh
Sum of electronic and thermal Energies -2193.770454 Eh
Sum of electronic and thermal Enthalpies -2193.769509 Eh
Sum of electronic and thermal Free Energies -2193.894913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9789 -4.2312 2.2736 6.9182

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.3649 -289.6651 -280.1552 1.6397 -5.6017 8.1260

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