GENERAL INFO

Title: 000296337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186337
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: -651.933407998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9669 -3.5957 1.7009 4.9623

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4693 -94.7137 -87.5462 0.9433 -5.4106 4.5162

JOB |

Energies

Energy Value Units
SCF Done: -651.933301480 Eh
Zero-point correction 0.279519 Eh
Thermal correction to Energy 0.295848 Eh
Thermal correction to Enthalpy 0.296792 Eh
Thermal correction to Gibbs Free Energy 0.231510 Eh
Sum of electronic and zero-point Energies -651.653783 Eh
Sum of electronic and thermal Energies -651.637454 Eh
Sum of electronic and thermal Enthalpies -651.636510 Eh
Sum of electronic and thermal Free Energies -651.701791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1686 3.6128 1.2399 4.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3298 -96.3600 -86.5500 0.9131 4.9184 -3.8277

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