GENERAL INFO

Title: 000268472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NO4
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: -746.017123201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7948 -2.5621 0.2742 2.6965

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6220 -86.4881 -93.7016 -0.0839 1.3956 -2.9735

JOB |

Energies

Energy Value Units
SCF Done: -746.017121326 Eh
Zero-point correction 0.264049 Eh
Thermal correction to Energy 0.280570 Eh
Thermal correction to Enthalpy 0.281514 Eh
Thermal correction to Gibbs Free Energy 0.219184 Eh
Sum of electronic and zero-point Energies -745.753073 Eh
Sum of electronic and thermal Energies -745.736551 Eh
Sum of electronic and thermal Enthalpies -745.735607 Eh
Sum of electronic and thermal Free Energies -745.797938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7820 2.5673 -0.2613 2.6965

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5492 -86.3652 -93.7405 0.2907 -1.4023 -2.8952

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