GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6cne03-ec1/3e-pcy3-6cne03-ec1-opt 3e_pcy3_6cne03_ec1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5779
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: -2211.98911148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2845 2.0243 -0.0157 3.8583

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.4040 -314.5197 -280.7687 -9.5347 -3.8967 -21.6549

JOB |

Energies

Energy Value Units
SCF Done: -2211.98911148 Eh
Zero-point correction 0.809001 Eh
Thermal correction to Energy 0.854297 Eh
Thermal correction to Enthalpy 0.855242 Eh
Thermal correction to Gibbs Free Energy 0.732604 Eh
Sum of electronic and zero-point Energies -2211.180110 Eh
Sum of electronic and thermal Energies -2211.134814 Eh
Sum of electronic and thermal Enthalpies -2211.133870 Eh
Sum of electronic and thermal Free Energies -2211.256508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2845 2.0243 -0.0157 3.8583

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.4040 -314.5198 -280.7687 -9.5347 -3.8967 -21.6549

Report data Creative Commons License
This HTML file Creative Commons License