GENERAL INFO

Title: 000019885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -688.197520177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7425 -6.3099 1.8534 7.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3756 -58.4408 -86.6317 4.0734 9.2650 2.8860

JOB |

Energies

Energy Value Units
SCF Done: -688.197545031 Eh
Zero-point correction 0.269694 Eh
Thermal correction to Energy 0.285570 Eh
Thermal correction to Enthalpy 0.286514 Eh
Thermal correction to Gibbs Free Energy 0.226111 Eh
Sum of electronic and zero-point Energies -687.927851 Eh
Sum of electronic and thermal Energies -687.911975 Eh
Sum of electronic and thermal Enthalpies -687.911031 Eh
Sum of electronic and thermal Free Energies -687.971434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7399 -5.2356 -2.1219 6.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9810 -60.8775 -86.6015 -2.0057 8.7261 -1.9340

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