GENERAL INFO

Title: 000153317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 2 O 1
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: -613.016996407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0809 -1.3498 -0.4958 6.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.3212 -67.0011 -82.1754 8.3895 1.5994 3.0669

JOB |

Energies

Energy Value Units
SCF Done: -613.017032211 Eh
Zero-point correction 0.263180 Eh
Thermal correction to Energy 0.277262 Eh
Thermal correction to Enthalpy 0.278206 Eh
Thermal correction to Gibbs Free Energy 0.221944 Eh
Sum of electronic and zero-point Energies -612.753852 Eh
Sum of electronic and thermal Energies -612.739770 Eh
Sum of electronic and thermal Enthalpies -612.738826 Eh
Sum of electronic and thermal Free Energies -612.795089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5409 -1.7822 0.0661 6.7797

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.6784 -66.5932 -82.7831 7.0532 0.1188 0.0730

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