GENERAL INFO

Title: 000213994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22N2O
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: -654.338590496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7881 -0.4174 3.1746 3.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9951 -90.3897 -95.1038 -2.5377 13.8408 4.1603

JOB |

Energies

Energy Value Units
SCF Done: -654.338605041 Eh
Zero-point correction 0.328171 Eh
Thermal correction to Energy 0.343523 Eh
Thermal correction to Enthalpy 0.344468 Eh
Thermal correction to Gibbs Free Energy 0.285411 Eh
Sum of electronic and zero-point Energies -654.010434 Eh
Sum of electronic and thermal Energies -653.995082 Eh
Sum of electronic and thermal Enthalpies -653.994137 Eh
Sum of electronic and thermal Free Energies -654.053194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7275 0.3751 -3.1941 3.2973

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5243 -90.2472 -95.9033 2.2730 -13.9446 4.0080

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