GENERAL INFO

Title: /3q-adjohnphos/3q-adjohnphos-24-t5 3q-adjohnphos-24-t5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2169
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C42H52BO5PPd
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: -2498.15071985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9257 3.1237 0.3250 3.6840

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.1572 -313.4035 -311.6049 1.0952 2.9836 -4.2446

JOB |

Energies

Energy Value Units
SCF Done: -2498.15209186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9590 3.3146 0.1230 3.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.3838 -315.8927 -310.9349 -0.4722 3.8629 -3.1180

JOB |

Energies

Energy Value Units
SCF Done: -2498.15209186 Eh
Zero-point correction 0.845057 Eh
Thermal correction to Energy 0.891503 Eh
Thermal correction to Enthalpy 0.892447 Eh
Thermal correction to Gibbs Free Energy 0.767920 Eh
Sum of electronic and zero-point Energies -2497.307035 Eh
Sum of electronic and thermal Energies -2497.260589 Eh
Sum of electronic and thermal Enthalpies -2497.259645 Eh
Sum of electronic and thermal Free Energies -2497.384172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9590 3.3147 0.1231 3.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.3836 -315.8925 -310.9348 -0.4722 3.8627 -3.1181

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