GENERAL INFO

Title: 000104697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87031
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: -613.834567063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7352 -0.4042 1.7646 1.9539

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7073 -84.6261 -85.5809 1.7333 12.0600 -0.3560

JOB |

Energies

Energy Value Units
SCF Done: -613.834542564 Eh
Zero-point correction 0.274909 Eh
Thermal correction to Energy 0.290307 Eh
Thermal correction to Enthalpy 0.291251 Eh
Thermal correction to Gibbs Free Energy 0.229331 Eh
Sum of electronic and zero-point Energies -613.559634 Eh
Sum of electronic and thermal Energies -613.544236 Eh
Sum of electronic and thermal Enthalpies -613.543292 Eh
Sum of electronic and thermal Free Energies -613.605211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6960 -1.7567 0.4981 1.9541

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3519 -84.4865 -85.5438 -9.3840 7.0305 0.6503

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