GENERAL INFO

Title: 000171345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -538.891913771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2268 -0.1170 1.1820 1.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3017 -74.5556 -81.1943 2.6629 -2.6320 1.7057

JOB |

Energies

Energy Value Units
SCF Done: -538.891920216 Eh
Zero-point correction 0.283055 Eh
Thermal correction to Energy 0.298601 Eh
Thermal correction to Enthalpy 0.299545 Eh
Thermal correction to Gibbs Free Energy 0.237959 Eh
Sum of electronic and zero-point Energies -538.608865 Eh
Sum of electronic and thermal Energies -538.593320 Eh
Sum of electronic and thermal Enthalpies -538.592375 Eh
Sum of electronic and thermal Free Energies -538.653961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2230 -1.0587 0.5474 1.7077

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4115 -79.1385 -76.6739 -1.5201 3.5323 3.5069

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