GENERAL INFO

Title: 000280241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174816
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: -687.797883846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8221 -0.9057 0.0598 2.9645

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4811 -71.8351 -93.7836 -1.1626 -6.5178 2.2630

JOB |

Energies

Energy Value Units
SCF Done: -687.797870543 Eh
Zero-point correction 0.255803 Eh
Thermal correction to Energy 0.271303 Eh
Thermal correction to Enthalpy 0.272247 Eh
Thermal correction to Gibbs Free Energy 0.214564 Eh
Sum of electronic and zero-point Energies -687.542067 Eh
Sum of electronic and thermal Energies -687.526567 Eh
Sum of electronic and thermal Enthalpies -687.525623 Eh
Sum of electronic and thermal Free Energies -687.583306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8441 0.8356 0.0129 2.9643

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4313 -71.9413 -93.9284 0.8490 6.4548 2.8139

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