GENERAL INFO

Title: 000258623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17N2O3P
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: -1371.12184076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0053 -3.9027 1.3967 4.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7356 -139.9171 -145.9264 0.0751 0.1032 -11.2054

JOB |

Energies

Energy Value Units
SCF Done: -1371.12180955 Eh
Zero-point correction 0.311302 Eh
Thermal correction to Energy 0.332801 Eh
Thermal correction to Enthalpy 0.333745 Eh
Thermal correction to Gibbs Free Energy 0.256307 Eh
Sum of electronic and zero-point Energies -1370.810507 Eh
Sum of electronic and thermal Energies -1370.789009 Eh
Sum of electronic and thermal Enthalpies -1370.788064 Eh
Sum of electronic and thermal Free Energies -1370.865502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 3.9903 -1.1239 4.1456

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7356 -138.2923 -147.3019 -0.0060 -0.0127 -10.9453

Report data Creative Commons License
This HTML file Creative Commons License