GENERAL INFO

Title: /3m-tbudavephos/3m-tbudavephos-21-t4 3m-tbudavephos-21-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2328
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H42NO2PPd
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: -1916.14572087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4554 0.3309 -0.9320 1.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.1707 -228.8292 -248.6146 2.0190 -5.0459 3.0287

JOB |

Energies

Energy Value Units
SCF Done: -1916.14970671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3938 0.0942 -0.8888 1.6558

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.3366 -228.1372 -247.2390 2.7556 -6.3311 2.6523

JOB |

Energies

Energy Value Units
SCF Done: -1916.14970671 Eh
Zero-point correction 0.649821 Eh
Thermal correction to Energy 0.690438 Eh
Thermal correction to Enthalpy 0.691382 Eh
Thermal correction to Gibbs Free Energy 0.580017 Eh
Sum of electronic and zero-point Energies -1915.499886 Eh
Sum of electronic and thermal Energies -1915.459269 Eh
Sum of electronic and thermal Enthalpies -1915.458325 Eh
Sum of electronic and thermal Free Energies -1915.569690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3938 0.0942 -0.8888 1.6558

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.3365 -228.1372 -247.2390 2.7555 -6.3311 2.6523

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