GENERAL INFO

Title: 000231479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140044
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: -651.900817246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2680 0.5707 1.7507 2.2357

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6954 -95.5263 -83.9666 -2.8953 5.1263 -0.3033

JOB |

Energies

Energy Value Units
SCF Done: -651.900818908 Eh
Zero-point correction 0.282558 Eh
Thermal correction to Energy 0.297018 Eh
Thermal correction to Enthalpy 0.297962 Eh
Thermal correction to Gibbs Free Energy 0.240701 Eh
Sum of electronic and zero-point Energies -651.618261 Eh
Sum of electronic and thermal Energies -651.603801 Eh
Sum of electronic and thermal Enthalpies -651.602857 Eh
Sum of electronic and thermal Free Energies -651.660118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3236 -1.6474 0.7293 2.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2629 -83.1235 -95.5676 -5.6354 -2.7394 -0.3183

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