GENERAL INFO

Title: 000020001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 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: -691.786987772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0906 -0.1913 -1.3744 8.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.6610 -73.1902 -89.4664 6.4574 -2.4950 -0.0092

JOB |

Energies

Energy Value Units
SCF Done: -691.786870334 Eh
Zero-point correction 0.339440 Eh
Thermal correction to Energy 0.356369 Eh
Thermal correction to Enthalpy 0.357314 Eh
Thermal correction to Gibbs Free Energy 0.294849 Eh
Sum of electronic and zero-point Energies -691.447431 Eh
Sum of electronic and thermal Energies -691.430501 Eh
Sum of electronic and thermal Enthalpies -691.429557 Eh
Sum of electronic and thermal Free Energies -691.492021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6490 0.0612 0.0501 6.6494

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.7753 -76.7429 -86.6258 5.9004 -0.3951 6.3196

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