GENERAL INFO

Title: 000071292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 1 O 4 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: -1086.52741059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1763 -0.0554 0.9248 0.9430

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6735 -102.1980 -94.0114 3.2532 3.5402 -0.0876

JOB |

Energies

Energy Value Units
SCF Done: -1086.52739116 Eh
Zero-point correction 0.251608 Eh
Thermal correction to Energy 0.269982 Eh
Thermal correction to Enthalpy 0.270926 Eh
Thermal correction to Gibbs Free Energy 0.203741 Eh
Sum of electronic and zero-point Energies -1086.275783 Eh
Sum of electronic and thermal Energies -1086.257409 Eh
Sum of electronic and thermal Enthalpies -1086.256465 Eh
Sum of electronic and thermal Free Energies -1086.323650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2230 -0.1899 0.8962 0.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2599 -102.0008 -94.9068 3.8663 -2.3474 -1.7390

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