GENERAL INFO

Title: 000046091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31501
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: -841.450129209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2939 -0.7633 2.7724 3.1532

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0355 -101.1332 -111.0772 7.0018 -8.7201 0.3642

JOB |

Energies

Energy Value Units
SCF Done: -841.450062017 Eh
Zero-point correction 0.313576 Eh
Thermal correction to Energy 0.333972 Eh
Thermal correction to Enthalpy 0.334916 Eh
Thermal correction to Gibbs Free Energy 0.262989 Eh
Sum of electronic and zero-point Energies -841.136486 Eh
Sum of electronic and thermal Energies -841.116090 Eh
Sum of electronic and thermal Enthalpies -841.115146 Eh
Sum of electronic and thermal Free Energies -841.187073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2597 -0.5703 2.8338 3.1532

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5813 -100.5278 -110.9360 7.0830 -9.5265 -1.0283

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