GENERAL INFO

Title: 000107883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84707
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: -745.995026265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4239 0.4780 -0.1140 0.6490

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4637 -102.3346 -89.5572 2.3071 -0.7250 -5.1724

JOB |

Energies

Energy Value Units
SCF Done: -745.994954900 Eh
Zero-point correction 0.264575 Eh
Thermal correction to Energy 0.281075 Eh
Thermal correction to Enthalpy 0.282019 Eh
Thermal correction to Gibbs Free Energy 0.218210 Eh
Sum of electronic and zero-point Energies -745.730380 Eh
Sum of electronic and thermal Energies -745.713880 Eh
Sum of electronic and thermal Enthalpies -745.712935 Eh
Sum of electronic and thermal Free Energies -745.776745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5260 0.3799 0.0165 0.6490

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5878 -99.0665 -90.7403 -6.1882 0.0163 6.9061

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