GENERAL INFO

Title: 000079986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -654.318279615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2736 3.9119 1.4306 4.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2193 -96.9751 -92.3879 5.3612 -1.3988 -2.1435

JOB |

Energies

Energy Value Units
SCF Done: -654.318267476 Eh
Zero-point correction 0.327253 Eh
Thermal correction to Energy 0.343387 Eh
Thermal correction to Enthalpy 0.344331 Eh
Thermal correction to Gibbs Free Energy 0.279836 Eh
Sum of electronic and zero-point Energies -653.991014 Eh
Sum of electronic and thermal Energies -653.974881 Eh
Sum of electronic and thermal Enthalpies -653.973937 Eh
Sum of electronic and thermal Free Energies -654.038432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2800 -3.8706 1.5298 4.7456

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0942 -97.0097 -92.5809 5.3512 1.2231 2.3341

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