GENERAL INFO

Title: 000091255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 1 O 2
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: -633.699556386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0704 1.4845 -0.0060 2.5476

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1209 -81.5982 -84.4004 -6.3033 0.3898 2.3599

JOB |

Energies

Energy Value Units
SCF Done: -633.699547557 Eh
Zero-point correction 0.260648 Eh
Thermal correction to Energy 0.276400 Eh
Thermal correction to Enthalpy 0.277344 Eh
Thermal correction to Gibbs Free Energy 0.217448 Eh
Sum of electronic and zero-point Energies -633.438900 Eh
Sum of electronic and thermal Energies -633.423148 Eh
Sum of electronic and thermal Enthalpies -633.422203 Eh
Sum of electronic and thermal Free Energies -633.482100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9917 1.5691 -0.2488 2.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3944 -81.2671 -85.0671 -5.1520 1.1193 1.8839

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