GENERAL INFO

Title: 000046524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 O 3
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: -841.512228953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5621 0.5021 1.3847 1.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3293 -110.5826 -113.3056 7.9607 4.5930 1.6730

JOB |

Energies

Energy Value Units
SCF Done: -841.512223393 Eh
Zero-point correction 0.314637 Eh
Thermal correction to Energy 0.334616 Eh
Thermal correction to Enthalpy 0.335561 Eh
Thermal correction to Gibbs Free Energy 0.265628 Eh
Sum of electronic and zero-point Energies -841.197587 Eh
Sum of electronic and thermal Energies -841.177607 Eh
Sum of electronic and thermal Enthalpies -841.176663 Eh
Sum of electronic and thermal Free Energies -841.246595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7263 -0.4109 1.3377 1.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4727 -113.9778 -113.8786 6.5534 -4.1376 -0.2336

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