GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cne06-ec2-h2o/3t-tbujohnphos-6cne06-ec2-h2o-opt 3t_tbujohnphos_6cne06_ec2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5327
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C37H49BNO5PPd
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: -2360.78562092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1111 9.0639 -1.7484 10.5516

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.1968 -363.8059 -282.3734 16.3577 5.4724 14.6394

JOB |

Energies

Energy Value Units
SCF Done: -2360.78562092 Eh
Zero-point correction 0.771227 Eh
Thermal correction to Energy 0.821327 Eh
Thermal correction to Enthalpy 0.822271 Eh
Thermal correction to Gibbs Free Energy 0.688632 Eh
Sum of electronic and zero-point Energies -2360.014394 Eh
Sum of electronic and thermal Energies -2359.964294 Eh
Sum of electronic and thermal Enthalpies -2359.963349 Eh
Sum of electronic and thermal Free Energies -2360.096989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1112 9.0639 -1.7484 10.5516

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.1967 -363.8051 -282.3735 16.3575 5.4725 14.6392

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