GENERAL INFO

Title: 000280963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O2
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: -725.938061782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -7.1354 -0.7371 7.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8131 -81.8253 -97.7821 0.0008 -0.0004 0.0235

JOB |

Energies

Energy Value Units
SCF Done: -725.938062368 Eh
Zero-point correction 0.259383 Eh
Thermal correction to Energy 0.275732 Eh
Thermal correction to Enthalpy 0.276677 Eh
Thermal correction to Gibbs Free Energy 0.212759 Eh
Sum of electronic and zero-point Energies -725.678679 Eh
Sum of electronic and thermal Energies -725.662330 Eh
Sum of electronic and thermal Enthalpies -725.661386 Eh
Sum of electronic and thermal Free Energies -725.725303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -7.1368 0.7229 7.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8131 -82.4547 -97.7599 -0.0009 -0.0025 -0.0698

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