GENERAL INFO

Title: 000279776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O2
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: -687.834342561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2008 0.7655 -0.4316 1.4881

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1144 -85.4339 -88.2123 -3.6216 6.0930 1.5100

JOB |

Energies

Energy Value Units
SCF Done: -687.834340293 Eh
Zero-point correction 0.256170 Eh
Thermal correction to Energy 0.272192 Eh
Thermal correction to Enthalpy 0.273136 Eh
Thermal correction to Gibbs Free Energy 0.210135 Eh
Sum of electronic and zero-point Energies -687.578170 Eh
Sum of electronic and thermal Energies -687.562149 Eh
Sum of electronic and thermal Enthalpies -687.561204 Eh
Sum of electronic and thermal Free Energies -687.624205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2011 -0.7901 -0.3837 1.4880

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5104 -85.6537 -88.0153 -3.8268 -5.8404 -1.6601

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