GENERAL INFO

Title: /3f-davephos/3f-davephos-84-lig 3f-davephos-84-lig-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1200
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C26H36NP
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: -1406.21101664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0257 0.7199 -0.3102 1.2909

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1839 -177.1354 -173.2266 -1.0468 -1.2385 -0.2043

JOB |

Energies

Energy Value Units
SCF Done: -1406.21101664 Eh
Zero-point correction 0.551000 Eh
Thermal correction to Energy 0.578711 Eh
Thermal correction to Enthalpy 0.579655 Eh
Thermal correction to Gibbs Free Energy 0.493626 Eh
Sum of electronic and zero-point Energies -1405.660017 Eh
Sum of electronic and thermal Energies -1405.632305 Eh
Sum of electronic and thermal Enthalpies -1405.631361 Eh
Sum of electronic and thermal Free Energies -1405.717391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0257 0.7199 -0.3102 1.2910

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1840 -177.1354 -173.2266 -1.0468 -1.2385 -0.2042

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