GENERAL INFO

Title: 000271159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16NO5P
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: -1123.57008144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2402 5.8079 -1.7573 6.0727

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3758 -108.2937 -106.7827 5.2106 4.7399 1.5345

JOB |

Energies

Energy Value Units
SCF Done: -1123.57011508 Eh
Zero-point correction 0.250369 Eh
Thermal correction to Energy 0.268770 Eh
Thermal correction to Enthalpy 0.269714 Eh
Thermal correction to Gibbs Free Energy 0.202811 Eh
Sum of electronic and zero-point Energies -1123.319746 Eh
Sum of electronic and thermal Energies -1123.301345 Eh
Sum of electronic and thermal Enthalpies -1123.300401 Eh
Sum of electronic and thermal Free Energies -1123.367304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2453 4.8685 3.6212 6.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8074 -106.0296 -108.2830 -6.8532 3.5701 -1.9227

Report data Creative Commons License
This HTML file Creative Commons License