GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6ome06-c2-h2o/3t-tbujohnphos-6ome06-c2-h2o-opt 3t_tbujohnphos_6ome06_c2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5295
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H42BO6PPd
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: -2148.83158828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3986 -4.5210 1.9074 5.4618

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.5800 -255.8409 -256.1479 4.9017 -14.2157 3.3898

JOB |

Energies

Energy Value Units
SCF Done: -2148.83158828 Eh
Zero-point correction 0.660499 Eh
Thermal correction to Energy 0.705352 Eh
Thermal correction to Enthalpy 0.706296 Eh
Thermal correction to Gibbs Free Energy 0.585270 Eh
Sum of electronic and zero-point Energies -2148.171090 Eh
Sum of electronic and thermal Energies -2148.126236 Eh
Sum of electronic and thermal Enthalpies -2148.125292 Eh
Sum of electronic and thermal Free Energies -2148.246319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3986 -4.5210 1.9073 5.4618

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.5795 -255.8409 -256.1478 4.9017 -14.2156 3.3898

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