GENERAL INFO

Title: 000199108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 1 O 1
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: -558.535270647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6872 0.2196 -0.0877 0.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9064 -72.7167 -83.4243 2.6455 -3.3319 4.0349

JOB |

Energies

Energy Value Units
SCF Done: -558.535230676 Eh
Zero-point correction 0.255891 Eh
Thermal correction to Energy 0.269772 Eh
Thermal correction to Enthalpy 0.270716 Eh
Thermal correction to Gibbs Free Energy 0.213402 Eh
Sum of electronic and zero-point Energies -558.279340 Eh
Sum of electronic and thermal Energies -558.265459 Eh
Sum of electronic and thermal Enthalpies -558.264515 Eh
Sum of electronic and thermal Free Energies -558.321829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6925 0.2133 -0.0595 0.7271

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1843 -71.9960 -83.5477 2.3920 -4.3224 2.7047

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