GENERAL INFO

Title: 000115502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -691.414614673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3946 2.4194 -0.1926 2.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8561 -95.8629 -93.0470 7.9719 2.7580 -1.2897

JOB |

Energies

Energy Value Units
SCF Done: -691.414638793 Eh
Zero-point correction 0.324416 Eh
Thermal correction to Energy 0.341469 Eh
Thermal correction to Enthalpy 0.342413 Eh
Thermal correction to Gibbs Free Energy 0.278783 Eh
Sum of electronic and zero-point Energies -691.090223 Eh
Sum of electronic and thermal Energies -691.073170 Eh
Sum of electronic and thermal Enthalpies -691.072226 Eh
Sum of electronic and thermal Free Energies -691.135856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3666 2.4372 -0.1682 2.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7806 -96.1772 -93.0485 7.9406 2.8915 -1.3331

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