GENERAL INFO

Title: /3l-phdavephos/3l-phdavephos-24-t5/3l-phdavephos-24-t5-opt 3l-phdavephos-24-t5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4323
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H37BNO5PPd
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: -2315.56490169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0392 -2.5274 -1.2951 3.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.1194 -279.8823 -273.4597 5.0219 0.5068 1.2450

JOB |

Energies

Energy Value Units
SCF Done: -2315.56770809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4799 -2.8486 -1.1776 3.4193

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.3172 -275.3596 -275.8402 5.7992 1.3669 4.8119

JOB |

Energies

Energy Value Units
SCF Done: -2315.56770809 Eh
Zero-point correction 0.637507 Eh
Thermal correction to Energy 0.683621 Eh
Thermal correction to Enthalpy 0.684565 Eh
Thermal correction to Gibbs Free Energy 0.555830 Eh
Sum of electronic and zero-point Energies -2314.930201 Eh
Sum of electronic and thermal Energies -2314.884087 Eh
Sum of electronic and thermal Enthalpies -2314.883143 Eh
Sum of electronic and thermal Free Energies -2315.011878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4799 -2.8486 -1.1776 3.4193

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.3172 -275.3597 -275.8403 5.7992 1.3670 4.8119

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