GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cne16-et2/3e-pcy3-6cne16-et2-opt 3e_pcy3_6cne16_et2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5759
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: -2211.99517103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5132 -7.0856 -2.6143 11.3805

Quadrupole moment

XX YY ZZ XY XZ YZ
-359.0971 -257.8276 -287.3194 21.3087 21.9537 4.0444

JOB |

Energies

Energy Value Units
SCF Done: -2211.99517103 Eh
Zero-point correction 0.808430 Eh
Thermal correction to Energy 0.855023 Eh
Thermal correction to Enthalpy 0.855968 Eh
Thermal correction to Gibbs Free Energy 0.725958 Eh
Sum of electronic and zero-point Energies -2211.186741 Eh
Sum of electronic and thermal Energies -2211.140148 Eh
Sum of electronic and thermal Enthalpies -2211.139203 Eh
Sum of electronic and thermal Free Energies -2211.269213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5132 -7.0856 -2.6142 11.3805

Quadrupole moment

XX YY ZZ XY XZ YZ
-359.0966 -257.8276 -287.3193 21.3085 21.9535 4.0445

Report data Creative Commons License
This HTML file Creative Commons License