GENERAL INFO

Title: 000169625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102754
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: -691.428264200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0301 -7.6380 -0.0693 7.6384

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7164 -99.9139 -91.9958 -0.1213 -0.0231 -0.1127

JOB |

Energies

Energy Value Units
SCF Done: -691.428264425 Eh
Zero-point correction 0.320518 Eh
Thermal correction to Energy 0.340130 Eh
Thermal correction to Enthalpy 0.341074 Eh
Thermal correction to Gibbs Free Energy 0.268218 Eh
Sum of electronic and zero-point Energies -691.107747 Eh
Sum of electronic and thermal Energies -691.088134 Eh
Sum of electronic and thermal Enthalpies -691.087190 Eh
Sum of electronic and thermal Free Energies -691.160046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 7.6384 0.0026 7.6384

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7161 -100.7908 -91.9943 -0.0009 0.0562 0.0041

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