GENERAL INFO

Title: 000205560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O2
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: -765.120670422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8664 0.9640 -2.0435 2.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7142 -109.6223 -103.8922 24.8770 4.8706 2.6156

JOB |

Energies

Energy Value Units
SCF Done: -765.120674306 Eh
Zero-point correction 0.288895 Eh
Thermal correction to Energy 0.306155 Eh
Thermal correction to Enthalpy 0.307099 Eh
Thermal correction to Gibbs Free Energy 0.242916 Eh
Sum of electronic and zero-point Energies -764.831779 Eh
Sum of electronic and thermal Energies -764.814519 Eh
Sum of electronic and thermal Enthalpies -764.813575 Eh
Sum of electronic and thermal Free Energies -764.877758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7621 0.0398 2.2959 2.4194

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2421 -103.8031 -107.2996 -26.1177 -4.1338 -4.8029

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