GENERAL INFO

Title: 000299225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188238
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: -765.183272344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9983 -2.1941 -0.9008 2.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5082 -106.0049 -105.3146 -6.5623 -21.5173 9.7757

JOB |

Energies

Energy Value Units
SCF Done: -765.183200708 Eh
Zero-point correction 0.291347 Eh
Thermal correction to Energy 0.309145 Eh
Thermal correction to Enthalpy 0.310089 Eh
Thermal correction to Gibbs Free Energy 0.240602 Eh
Sum of electronic and zero-point Energies -764.891854 Eh
Sum of electronic and thermal Energies -764.874055 Eh
Sum of electronic and thermal Enthalpies -764.873111 Eh
Sum of electronic and thermal Free Energies -764.942598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3883 -2.0038 -0.8229 2.5729

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0032 -104.8287 -97.2120 -5.8314 -23.2965 13.2412

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