GENERAL INFO

Title: 000252466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N2O
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: -613.767708635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4041 1.2274 2.3370 2.9899

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7627 -90.0164 -85.9602 3.0072 -2.7859 -5.0167

JOB |

Energies

Energy Value Units
SCF Done: -613.767685888 Eh
Zero-point correction 0.270392 Eh
Thermal correction to Energy 0.286489 Eh
Thermal correction to Enthalpy 0.287433 Eh
Thermal correction to Gibbs Free Energy 0.224707 Eh
Sum of electronic and zero-point Energies -613.497294 Eh
Sum of electronic and thermal Energies -613.481197 Eh
Sum of electronic and thermal Enthalpies -613.480253 Eh
Sum of electronic and thermal Free Energies -613.542979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2030 1.7139 2.1341 2.9899

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0337 -89.9751 -84.6160 4.7733 -2.6074 -4.8161

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