GENERAL INFO

Title: 000286648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O2
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: -648.527801828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3801 1.8647 0.1269 6.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7333 -87.2570 -78.2971 3.3762 0.5881 0.5273

JOB |

Energies

Energy Value Units
SCF Done: -648.527786728 Eh
Zero-point correction 0.232604 Eh
Thermal correction to Energy 0.242774 Eh
Thermal correction to Enthalpy 0.243718 Eh
Thermal correction to Gibbs Free Energy 0.197671 Eh
Sum of electronic and zero-point Energies -648.295183 Eh
Sum of electronic and thermal Energies -648.285013 Eh
Sum of electronic and thermal Enthalpies -648.284068 Eh
Sum of electronic and thermal Free Energies -648.330115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3178 -2.0695 0.0015 6.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8706 -87.6429 -78.2313 3.8793 0.0028 0.0119

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