GENERAL INFO

Title: 000118168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 1 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: -708.887021016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4833 -2.1432 -0.9750 5.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1221 -91.4399 -90.4737 -0.9648 -3.1794 2.3023

JOB |

Energies

Energy Value Units
SCF Done: -708.886928982 Eh
Zero-point correction 0.268120 Eh
Thermal correction to Energy 0.283054 Eh
Thermal correction to Enthalpy 0.283998 Eh
Thermal correction to Gibbs Free Energy 0.225592 Eh
Sum of electronic and zero-point Energies -708.618809 Eh
Sum of electronic and thermal Energies -708.603875 Eh
Sum of electronic and thermal Enthalpies -708.602931 Eh
Sum of electronic and thermal Free Energies -708.661337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5140 -2.2093 0.5798 5.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1074 -90.9638 -90.9085 1.5246 -2.5828 -2.5377

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