GENERAL INFO

Title: 000198739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119206
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: -633.709738044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8773 0.5768 -3.0856 4.2582

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7471 -89.2436 -81.0153 0.1015 9.6068 -5.1880

JOB |

Energies

Energy Value Units
SCF Done: -633.709688530 Eh
Zero-point correction 0.261895 Eh
Thermal correction to Energy 0.276744 Eh
Thermal correction to Enthalpy 0.277688 Eh
Thermal correction to Gibbs Free Energy 0.218455 Eh
Sum of electronic and zero-point Energies -633.447793 Eh
Sum of electronic and thermal Energies -633.432944 Eh
Sum of electronic and thermal Enthalpies -633.432000 Eh
Sum of electronic and thermal Free Energies -633.491233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7938 0.8301 3.1044 4.2581

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8294 -89.9575 -79.5397 -5.4381 -7.6495 2.5409

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