GENERAL INFO

Title: 000004737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -764.234262637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9851 -0.1146 0.6903 2.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2051 -104.7584 -101.4845 -2.1143 -4.9855 1.0546

JOB |

Energies

Energy Value Units
SCF Done: -764.234349460 Eh
Zero-point correction 0.283190 Eh
Thermal correction to Energy 0.300477 Eh
Thermal correction to Enthalpy 0.301421 Eh
Thermal correction to Gibbs Free Energy 0.238525 Eh
Sum of electronic and zero-point Energies -763.951159 Eh
Sum of electronic and thermal Energies -763.933872 Eh
Sum of electronic and thermal Enthalpies -763.932928 Eh
Sum of electronic and thermal Free Energies -763.995824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9643 0.0737 -0.7518 2.1046

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4964 -104.4951 -101.9078 2.9042 4.4204 1.5105

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