GENERAL INFO

Title: 000220569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133332
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: -687.740262939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8211 3.1842 -2.7334 4.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0186 -95.0885 -93.3746 7.5249 -5.1065 2.3356

JOB |

Energies

Energy Value Units
SCF Done: -687.740222623 Eh
Zero-point correction 0.255209 Eh
Thermal correction to Energy 0.270645 Eh
Thermal correction to Enthalpy 0.271589 Eh
Thermal correction to Gibbs Free Energy 0.210337 Eh
Sum of electronic and zero-point Energies -687.485014 Eh
Sum of electronic and thermal Energies -687.469578 Eh
Sum of electronic and thermal Enthalpies -687.468634 Eh
Sum of electronic and thermal Free Energies -687.529885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4232 -4.1309 1.0202 4.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6516 -94.5887 -91.2774 -11.0671 1.9748 -0.8189

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