GENERAL INFO

Title: 000164882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104081
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: -654.273197958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9259 -0.1276 1.5401 1.8015

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2698 -90.7541 -97.8875 -0.5523 3.4564 -0.4122

JOB |

Energies

Energy Value Units
SCF Done: -654.273202501 Eh
Zero-point correction 0.329153 Eh
Thermal correction to Energy 0.343644 Eh
Thermal correction to Enthalpy 0.344588 Eh
Thermal correction to Gibbs Free Energy 0.287190 Eh
Sum of electronic and zero-point Energies -653.944049 Eh
Sum of electronic and thermal Energies -653.929559 Eh
Sum of electronic and thermal Enthalpies -653.928615 Eh
Sum of electronic and thermal Free Energies -653.986013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9349 0.1517 -1.5325 1.8015

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2261 -90.7502 -97.9347 0.5790 -3.3683 -0.2530

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