GENERAL INFO

Title: 000221996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O
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: -651.924027694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1499 1.3069 -2.6072 3.1349

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7501 -89.3465 -90.7388 -3.8340 5.1192 4.3333

JOB |

Energies

Energy Value Units
SCF Done: -651.923971580 Eh
Zero-point correction 0.280002 Eh
Thermal correction to Energy 0.296149 Eh
Thermal correction to Enthalpy 0.297093 Eh
Thermal correction to Gibbs Free Energy 0.233028 Eh
Sum of electronic and zero-point Energies -651.643969 Eh
Sum of electronic and thermal Energies -651.627822 Eh
Sum of electronic and thermal Enthalpies -651.626878 Eh
Sum of electronic and thermal Free Energies -651.690944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2288 -0.0343 -2.8838 3.1348

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0703 -86.1504 -94.4918 -1.0962 5.2101 1.9189

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