GENERAL INFO

Title: 000251001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22N2O5
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: -993.011190202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4422 1.1688 1.7165 4.9036

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3792 -128.1063 -123.8770 14.0919 9.0303 -1.4536

JOB |

Energies

Energy Value Units
SCF Done: -993.011199472 Eh
Zero-point correction 0.347415 Eh
Thermal correction to Energy 0.369676 Eh
Thermal correction to Enthalpy 0.370620 Eh
Thermal correction to Gibbs Free Energy 0.293705 Eh
Sum of electronic and zero-point Energies -992.663785 Eh
Sum of electronic and thermal Energies -992.641523 Eh
Sum of electronic and thermal Enthalpies -992.640579 Eh
Sum of electronic and thermal Free Energies -992.717494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4860 1.8023 -0.8203 4.9036

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0720 -126.4870 -123.7796 -17.7034 -2.9201 -1.0314

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