GENERAL INFO

Title: /3v-tbudavephos/3v-tbudavephos-06-c2-h2o/3v-tbudavephos-06-c2-h2o-opt 3v-tbudavephos-06-c2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3699
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H45BNO5PPd
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: -2168.22393339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7261 -4.4554 2.7919 6.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.1891 -257.9056 -272.8623 -1.1795 -1.8086 12.3720

JOB |

Energies

Energy Value Units
SCF Done: -2168.22393339 Eh
Zero-point correction 0.700385 Eh
Thermal correction to Energy 0.746340 Eh
Thermal correction to Enthalpy 0.747284 Eh
Thermal correction to Gibbs Free Energy 0.625248 Eh
Sum of electronic and zero-point Energies -2167.523548 Eh
Sum of electronic and thermal Energies -2167.477593 Eh
Sum of electronic and thermal Enthalpies -2167.476649 Eh
Sum of electronic and thermal Free Energies -2167.598685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7261 -4.4553 2.7919 6.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.1890 -257.9056 -272.8623 -1.1794 -1.8085 12.3721

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