GENERAL INFO

Title: 000280802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20NO4P
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: -1203.04074747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2147 0.4279 4.0923 4.2902

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6574 -112.9871 -126.6431 4.7421 3.6718 1.4661

JOB |

Energies

Energy Value Units
SCF Done: -1203.04073857 Eh
Zero-point correction 0.312069 Eh
Thermal correction to Energy 0.333514 Eh
Thermal correction to Enthalpy 0.334458 Eh
Thermal correction to Gibbs Free Energy 0.258003 Eh
Sum of electronic and zero-point Energies -1202.728670 Eh
Sum of electronic and thermal Energies -1202.707225 Eh
Sum of electronic and thermal Enthalpies -1202.706280 Eh
Sum of electronic and thermal Free Energies -1202.782736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4931 1.6275 3.6789 4.2910

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5055 -114.6649 -126.2056 3.5311 4.4238 -2.7085

Report data Creative Commons License
This HTML file Creative Commons License