GENERAL INFO

Title: 000270446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O4
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: -915.386589033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1351 2.3342 -1.4646 8.5891

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1896 -110.6679 -113.6637 2.0430 -3.8693 -0.2194

JOB |

Energies

Energy Value Units
SCF Done: -915.386583663 Eh
Zero-point correction 0.296207 Eh
Thermal correction to Energy 0.315920 Eh
Thermal correction to Enthalpy 0.316864 Eh
Thermal correction to Gibbs Free Energy 0.246618 Eh
Sum of electronic and zero-point Energies -915.090376 Eh
Sum of electronic and thermal Energies -915.070664 Eh
Sum of electronic and thermal Enthalpies -915.069719 Eh
Sum of electronic and thermal Free Energies -915.139966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1848 2.4142 -0.9746 8.5889

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6837 -110.8630 -113.2387 3.1088 -1.7653 -0.4394

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