GENERAL INFO

Title: 000123849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91086
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: -841.433988719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1584 -0.0007 -0.8175 1.4178

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4089 -105.0584 -121.9370 -0.0006 0.9024 -0.0127

JOB |

Energies

Energy Value Units
SCF Done: -841.433984055 Eh
Zero-point correction 0.314400 Eh
Thermal correction to Energy 0.332814 Eh
Thermal correction to Enthalpy 0.333758 Eh
Thermal correction to Gibbs Free Energy 0.269802 Eh
Sum of electronic and zero-point Energies -841.119584 Eh
Sum of electronic and thermal Energies -841.101170 Eh
Sum of electronic and thermal Enthalpies -841.100226 Eh
Sum of electronic and thermal Free Energies -841.164182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1625 0.0002 -0.8118 1.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0712 -105.0584 -121.9339 0.0004 0.9282 0.0026

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