GENERAL INFO

Title: 000155521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 O 1
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: -651.959417543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3157 1.8906 0.6865 2.4035

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7168 -104.6016 -87.7981 3.7624 1.2381 0.3526

JOB |

Energies

Energy Value Units
SCF Done: -651.959412459 Eh
Zero-point correction 0.285740 Eh
Thermal correction to Energy 0.298597 Eh
Thermal correction to Enthalpy 0.299541 Eh
Thermal correction to Gibbs Free Energy 0.246794 Eh
Sum of electronic and zero-point Energies -651.673673 Eh
Sum of electronic and thermal Energies -651.660816 Eh
Sum of electronic and thermal Enthalpies -651.659871 Eh
Sum of electronic and thermal Free Energies -651.712619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2915 -1.9023 0.7000 2.4035

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8141 -104.5484 -87.8409 4.0757 -1.2250 -0.1899

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