GENERAL INFO

Title: 000057979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -747.192446978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0411 -1.0631 -2.4084 2.6329

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9419 -79.0070 -98.1964 0.2383 -0.0010 5.0658

JOB |

Energies

Energy Value Units
SCF Done: -747.192444781 Eh
Zero-point correction 0.285530 Eh
Thermal correction to Energy 0.303397 Eh
Thermal correction to Enthalpy 0.304341 Eh
Thermal correction to Gibbs Free Energy 0.236034 Eh
Sum of electronic and zero-point Energies -746.906915 Eh
Sum of electronic and thermal Energies -746.889048 Eh
Sum of electronic and thermal Enthalpies -746.888104 Eh
Sum of electronic and thermal Free Energies -746.956410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0334 -1.0795 -2.4012 2.6329

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9492 -79.0024 -98.2207 0.0339 -0.1710 4.8730

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