GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cn15-t2/3t-tbujohnphos-6cn15-t2-opt 3t_tbujohnphos_6cn15_t2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5351
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H37BNO4PPd
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: -2050.26728830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5509 2.2969 -1.4492 9.9295

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.9104 -234.5306 -250.7355 -3.5201 -5.3306 1.7138

JOB |

Energies

Energy Value Units
SCF Done: -2050.26728830 Eh
Zero-point correction 0.602595 Eh
Thermal correction to Energy 0.644235 Eh
Thermal correction to Enthalpy 0.645180 Eh
Thermal correction to Gibbs Free Energy 0.529558 Eh
Sum of electronic and zero-point Energies -2049.664693 Eh
Sum of electronic and thermal Energies -2049.623053 Eh
Sum of electronic and thermal Enthalpies -2049.622109 Eh
Sum of electronic and thermal Free Energies -2049.737730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5509 2.2969 -1.4492 9.9295

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.9101 -234.5304 -250.7355 -3.5201 -5.3306 1.7137

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