GENERAL INFO

Title: 000111647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -613.856895775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3596 -1.4868 -0.5179 1.6150

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2621 -82.2901 -86.4932 0.1080 -2.6347 -1.4637

JOB |

Energies

Energy Value Units
SCF Done: -613.856862028 Eh
Zero-point correction 0.272864 Eh
Thermal correction to Energy 0.288389 Eh
Thermal correction to Enthalpy 0.289333 Eh
Thermal correction to Gibbs Free Energy 0.227087 Eh
Sum of electronic and zero-point Energies -613.583998 Eh
Sum of electronic and thermal Energies -613.568473 Eh
Sum of electronic and thermal Enthalpies -613.567529 Eh
Sum of electronic and thermal Free Energies -613.629775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3184 1.5327 -0.3965 1.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2287 -82.6908 -86.1802 -0.3892 2.7889 1.7514

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