GENERAL INFO

Title: /9a-cbujohnphos/9a-cbujohnphos-01-rxt/9a-cbujohnphos-01-rxt-opt 9a-cbujohnphos-01-rxt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3231
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H34BO4PPd
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: -1955.74003257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1914 -1.1316 3.3632 4.7725

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.7975 -225.4272 -231.4447 2.7894 1.7547 -2.0069

JOB |

Energies

Energy Value Units
SCF Done: -1955.74003257 Eh
Zero-point correction 0.563213 Eh
Thermal correction to Energy 0.600190 Eh
Thermal correction to Enthalpy 0.601134 Eh
Thermal correction to Gibbs Free Energy 0.492542 Eh
Sum of electronic and zero-point Energies -1955.176820 Eh
Sum of electronic and thermal Energies -1955.139843 Eh
Sum of electronic and thermal Enthalpies -1955.138899 Eh
Sum of electronic and thermal Free Energies -1955.247490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1914 -1.1316 3.3632 4.7725

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.7972 -225.4272 -231.4447 2.7894 1.7546 -2.0070

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