GENERAL INFO

Title: 000295543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O
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: -650.771225204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7629 -3.3664 -0.3668 4.3705

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1269 -82.6246 -92.3526 12.8009 1.1823 -0.6288

JOB |

Energies

Energy Value Units
SCF Done: -650.771226797 Eh
Zero-point correction 0.258831 Eh
Thermal correction to Energy 0.273732 Eh
Thermal correction to Enthalpy 0.274676 Eh
Thermal correction to Gibbs Free Energy 0.217341 Eh
Sum of electronic and zero-point Energies -650.512396 Eh
Sum of electronic and thermal Energies -650.497495 Eh
Sum of electronic and thermal Enthalpies -650.496550 Eh
Sum of electronic and thermal Free Energies -650.553886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7238 -3.4038 0.3111 4.3705

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6794 -83.1052 -92.2918 -12.9253 0.9712 0.3957

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