GENERAL INFO

Title: 000083565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 1 O 5 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: -1199.66464560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3430 -0.1612 4.8115 9.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4088 -108.5186 -117.5039 1.6979 8.0002 -2.5381

JOB |

Energies

Energy Value Units
SCF Done: -1199.66459392 Eh
Zero-point correction 0.260506 Eh
Thermal correction to Energy 0.280803 Eh
Thermal correction to Enthalpy 0.281747 Eh
Thermal correction to Gibbs Free Energy 0.208268 Eh
Sum of electronic and zero-point Energies -1199.404088 Eh
Sum of electronic and thermal Energies -1199.383791 Eh
Sum of electronic and thermal Enthalpies -1199.382847 Eh
Sum of electronic and thermal Free Energies -1199.456326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3481 1.0051 -4.6984 9.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2598 -107.9586 -117.5876 1.0900 -7.0474 0.3569

Report data Creative Commons License
This HTML file Creative Commons License