GENERAL INFO

Title: 000097811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 1 O 6 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: -1274.79882382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8493 1.5532 2.1246 5.5175

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0386 -114.3658 -125.0930 -15.5482 3.0126 -0.9302

JOB |

Energies

Energy Value Units
SCF Done: -1274.79874626 Eh
Zero-point correction 0.265010 Eh
Thermal correction to Energy 0.286361 Eh
Thermal correction to Enthalpy 0.287305 Eh
Thermal correction to Gibbs Free Energy 0.211363 Eh
Sum of electronic and zero-point Energies -1274.533736 Eh
Sum of electronic and thermal Energies -1274.512385 Eh
Sum of electronic and thermal Enthalpies -1274.511441 Eh
Sum of electronic and thermal Free Energies -1274.587383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3321 -1.1515 -0.8226 5.5167

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3764 -110.2047 -126.1154 13.9901 -3.5297 -0.1353

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