GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cn03-c1/3t-tbujohnphos-6cn03-c1-opt 3t_tbujohnphos_6cn03_c1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5375
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: -2050.23849117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7002 5.2081 0.7823 6.4365

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.4058 -248.4216 -275.0392 7.4387 22.1084 -25.0953

JOB |

Energies

Energy Value Units
SCF Done: -2050.23849117 Eh
Zero-point correction 0.602123 Eh
Thermal correction to Energy 0.643515 Eh
Thermal correction to Enthalpy 0.644459 Eh
Thermal correction to Gibbs Free Energy 0.532023 Eh
Sum of electronic and zero-point Energies -2049.636368 Eh
Sum of electronic and thermal Energies -2049.594976 Eh
Sum of electronic and thermal Enthalpies -2049.594032 Eh
Sum of electronic and thermal Free Energies -2049.706468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7002 5.2081 0.7822 6.4365

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.4057 -248.4215 -275.0390 7.4389 22.1086 -25.0953

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