GENERAL INFO

Title: 000132726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74609
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: -746.000338086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7855 1.6610 -0.5641 1.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8458 -87.4128 -91.3577 -0.5815 8.7336 -1.4538

JOB |

Energies

Energy Value Units
SCF Done: -746.000348404 Eh
Zero-point correction 0.265672 Eh
Thermal correction to Energy 0.281592 Eh
Thermal correction to Enthalpy 0.282536 Eh
Thermal correction to Gibbs Free Energy 0.218967 Eh
Sum of electronic and zero-point Energies -745.734676 Eh
Sum of electronic and thermal Energies -745.718757 Eh
Sum of electronic and thermal Enthalpies -745.717813 Eh
Sum of electronic and thermal Free Energies -745.781382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7949 -1.6569 0.5630 1.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7398 -87.4868 -91.5797 0.6478 -8.7963 -1.4237

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