GENERAL INFO

Title: 000202668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121178
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: -633.702937597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8400 2.9809 -1.9963 3.6847

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2962 -77.9252 -85.9227 1.1014 -3.2048 -0.5174

JOB |

Energies

Energy Value Units
SCF Done: -633.702907647 Eh
Zero-point correction 0.261300 Eh
Thermal correction to Energy 0.276892 Eh
Thermal correction to Enthalpy 0.277836 Eh
Thermal correction to Gibbs Free Energy 0.218765 Eh
Sum of electronic and zero-point Energies -633.441607 Eh
Sum of electronic and thermal Energies -633.426015 Eh
Sum of electronic and thermal Enthalpies -633.425071 Eh
Sum of electronic and thermal Free Energies -633.484143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8062 3.3884 -1.2042 3.6853

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9153 -77.9399 -86.0762 1.4334 -2.0511 1.8467

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