GENERAL INFO

Title: 000103514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 28 N 1 O 2 P 1
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1514.20764529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5891 -0.0695 -2.6115 2.6780

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6786 -162.2827 -179.3061 -2.1894 -12.1828 -5.7177

JOB |

Energies

Energy Value Units
SCF Done: -1514.20757603 Eh
Zero-point correction 0.468356 Eh
Thermal correction to Energy 0.495299 Eh
Thermal correction to Enthalpy 0.496243 Eh
Thermal correction to Gibbs Free Energy 0.406316 Eh
Sum of electronic and zero-point Energies -1513.739220 Eh
Sum of electronic and thermal Energies -1513.712277 Eh
Sum of electronic and thermal Enthalpies -1513.711333 Eh
Sum of electronic and thermal Free Energies -1513.801260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7431 -0.2161 2.5637 2.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6943 -162.8478 -177.6686 -4.9552 12.9262 -1.5303

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