GENERAL INFO

Title: 000006082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3883
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: -708.849802267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9232 -2.4615 -1.0517 2.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2630 -75.8221 -89.8339 -9.6488 -2.4361 -4.1032

JOB |

Energies

Energy Value Units
SCF Done: -708.849770141 Eh
Zero-point correction 0.265261 Eh
Thermal correction to Energy 0.281819 Eh
Thermal correction to Enthalpy 0.282764 Eh
Thermal correction to Gibbs Free Energy 0.221739 Eh
Sum of electronic and zero-point Energies -708.584509 Eh
Sum of electronic and thermal Energies -708.567951 Eh
Sum of electronic and thermal Enthalpies -708.567007 Eh
Sum of electronic and thermal Free Energies -708.628031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3834 2.4980 -1.2766 2.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9105 -80.0207 -90.2277 -13.0836 2.5498 2.6875

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