GENERAL INFO

Title: 000226128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134101
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: -687.817764745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1513 3.3591 2.2693 4.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0582 -85.8230 -91.7250 7.4368 3.5304 -1.8090

JOB |

Energies

Energy Value Units
SCF Done: -687.817704158 Eh
Zero-point correction 0.255398 Eh
Thermal correction to Energy 0.271383 Eh
Thermal correction to Enthalpy 0.272327 Eh
Thermal correction to Gibbs Free Energy 0.211839 Eh
Sum of electronic and zero-point Energies -687.562306 Eh
Sum of electronic and thermal Energies -687.546321 Eh
Sum of electronic and thermal Enthalpies -687.545377 Eh
Sum of electronic and thermal Free Energies -687.605866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2957 3.8003 1.3870 4.0562

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7932 -86.3969 -90.0591 7.5062 1.0032 -2.5609

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