GENERAL INFO

Title: 000295064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185764
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: -651.972936483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5702 -3.6455 1.2882 4.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0457 -85.8160 -95.2820 7.2360 -2.4798 -2.4517

JOB |

Energies

Energy Value Units
SCF Done: -651.972934756 Eh
Zero-point correction 0.279659 Eh
Thermal correction to Energy 0.296090 Eh
Thermal correction to Enthalpy 0.297034 Eh
Thermal correction to Gibbs Free Energy 0.234235 Eh
Sum of electronic and zero-point Energies -651.693276 Eh
Sum of electronic and thermal Energies -651.676845 Eh
Sum of electronic and thermal Enthalpies -651.675901 Eh
Sum of electronic and thermal Free Energies -651.738700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6166 3.5536 1.4746 4.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2284 -86.2560 -95.0586 6.5261 2.7005 2.8271

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