GENERAL INFO

Title: 000239810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153675
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: -650.734091676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5476 1.0687 0.4419 1.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1797 -77.2757 -91.8726 -17.8542 -6.6893 1.3236

JOB |

Energies

Energy Value Units
SCF Done: -650.734045538 Eh
Zero-point correction 0.259897 Eh
Thermal correction to Energy 0.274135 Eh
Thermal correction to Enthalpy 0.275079 Eh
Thermal correction to Gibbs Free Energy 0.217206 Eh
Sum of electronic and zero-point Energies -650.474149 Eh
Sum of electronic and thermal Energies -650.459911 Eh
Sum of electronic and thermal Enthalpies -650.458966 Eh
Sum of electronic and thermal Free Energies -650.516840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4178 1.2247 0.4707 1.9317

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5137 -81.2070 -92.0800 -18.7374 -6.8475 0.3942

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