GENERAL INFO

Title: 000052375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 1 O 4
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: -745.976258868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1371 -1.5899 3.1751 4.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2899 -94.7576 -92.8558 2.2176 7.1954 7.2087

JOB |

Energies

Energy Value Units
SCF Done: -745.976212960 Eh
Zero-point correction 0.262206 Eh
Thermal correction to Energy 0.280001 Eh
Thermal correction to Enthalpy 0.280945 Eh
Thermal correction to Gibbs Free Energy 0.211600 Eh
Sum of electronic and zero-point Energies -745.714007 Eh
Sum of electronic and thermal Energies -745.696212 Eh
Sum of electronic and thermal Enthalpies -745.695268 Eh
Sum of electronic and thermal Free Energies -745.764613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2409 1.6716 3.0598 4.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7110 -95.5047 -91.9062 2.6527 -6.7821 -7.4740

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