GENERAL INFO

Title: 000228486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17NO5
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: -859.212854945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2034 -0.8929 -3.0848 6.1146

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2533 -89.1255 -99.1390 -7.1157 -1.6888 0.0511

JOB |

Energies

Energy Value Units
SCF Done: -859.212843891 Eh
Zero-point correction 0.273339 Eh
Thermal correction to Energy 0.292116 Eh
Thermal correction to Enthalpy 0.293061 Eh
Thermal correction to Gibbs Free Energy 0.224837 Eh
Sum of electronic and zero-point Energies -858.939505 Eh
Sum of electronic and thermal Energies -858.920728 Eh
Sum of electronic and thermal Enthalpies -858.919783 Eh
Sum of electronic and thermal Free Energies -858.988007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0997 3.6570 4.4281 6.1148

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3196 -102.6627 -103.3324 -11.5450 -3.7174 -5.5379

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