GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cne14-et1/3e-pcy3-6cne14-et1-opt 3e_pcy3_6cne14_et1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5763
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H53BNO4PPd
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: -2211.99535395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4727 1.5913 3.3689 8.3500

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.1445 -281.5272 -311.8524 18.8532 18.1601 -19.6277

JOB |

Energies

Energy Value Units
SCF Done: -2211.99535395 Eh
Zero-point correction 0.807723 Eh
Thermal correction to Energy 0.853822 Eh
Thermal correction to Enthalpy 0.854766 Eh
Thermal correction to Gibbs Free Energy 0.728557 Eh
Sum of electronic and zero-point Energies -2211.187631 Eh
Sum of electronic and thermal Energies -2211.141532 Eh
Sum of electronic and thermal Enthalpies -2211.140588 Eh
Sum of electronic and thermal Free Energies -2211.266797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4727 1.5913 3.3689 8.3500

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.1445 -281.5272 -311.8524 18.8534 18.1601 -19.6278

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