GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-13-t1/3t-tbujohnphos-13-t1-opt 3t-tbujohnphos-13-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3835
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H38BO4PPd
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: -1958.17537763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1009 -0.0773 1.5640 3.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.2745 -230.8794 -243.3669 0.3385 -7.4519 -4.2414

JOB |

Energies

Energy Value Units
SCF Done: -1958.17537763 Eh
Zero-point correction 0.603630 Eh
Thermal correction to Energy 0.643078 Eh
Thermal correction to Enthalpy 0.644022 Eh
Thermal correction to Gibbs Free Energy 0.535985 Eh
Sum of electronic and zero-point Energies -1957.571747 Eh
Sum of electronic and thermal Energies -1957.532300 Eh
Sum of electronic and thermal Enthalpies -1957.531355 Eh
Sum of electronic and thermal Free Energies -1957.639392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1009 -0.0773 1.5640 3.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.2744 -230.8794 -243.3669 0.3384 -7.4519 -4.2414

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