GENERAL INFO

Title: 000226278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15NO4
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: -630.597506556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2462 1.9117 -1.2839 2.6184

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7367 -71.0668 -72.5040 -3.7019 1.2250 1.5213

JOB |

Energies

Energy Value Units
SCF Done: -630.597463590 Eh
Zero-point correction 0.223302 Eh
Thermal correction to Energy 0.238351 Eh
Thermal correction to Enthalpy 0.239295 Eh
Thermal correction to Gibbs Free Energy 0.179749 Eh
Sum of electronic and zero-point Energies -630.374162 Eh
Sum of electronic and thermal Energies -630.359113 Eh
Sum of electronic and thermal Enthalpies -630.358169 Eh
Sum of electronic and thermal Free Energies -630.417714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5920 -1.5437 1.3929 2.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7068 -69.1279 -72.8048 4.9076 -1.6755 1.2963

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