GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cn18-t3-boh3/3t-tbujohnphos-6cn18-t3-boh3-opt 3t_tbujohnphos_6cn18_t3_boh3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5345
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H39BNO5PPd
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: -2126.57086098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3372 -0.1123 3.8307 8.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.4549 -245.3656 -255.1396 8.1795 -10.2498 7.6098

JOB |

Energies

Energy Value Units
SCF Done: -2126.57086098 Eh
Zero-point correction 0.626434 Eh
Thermal correction to Energy 0.670820 Eh
Thermal correction to Enthalpy 0.671764 Eh
Thermal correction to Gibbs Free Energy 0.549507 Eh
Sum of electronic and zero-point Energies -2125.944427 Eh
Sum of electronic and thermal Energies -2125.900041 Eh
Sum of electronic and thermal Enthalpies -2125.899097 Eh
Sum of electronic and thermal Free Energies -2126.021354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3372 -0.1123 3.8307 8.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.4552 -245.3655 -255.1396 8.1795 -10.2498 7.6098

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