GENERAL INFO

Title: 000293582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190439
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: -650.732454100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8342 -2.0736 0.1213 2.2384

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1070 -88.9865 -92.7629 1.7504 1.1164 -0.7297

JOB |

Energies

Energy Value Units
SCF Done: -650.732455143 Eh
Zero-point correction 0.259332 Eh
Thermal correction to Energy 0.273872 Eh
Thermal correction to Enthalpy 0.274816 Eh
Thermal correction to Gibbs Free Energy 0.216335 Eh
Sum of electronic and zero-point Energies -650.473123 Eh
Sum of electronic and thermal Energies -650.458583 Eh
Sum of electronic and thermal Enthalpies -650.457639 Eh
Sum of electronic and thermal Free Energies -650.516120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8661 2.0601 -0.1277 2.2384

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0193 -89.4826 -92.8014 -1.3705 -0.8839 -0.6458

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