GENERAL INFO

Title: 000258349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161079
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: -765.188097525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2169 -0.6557 -0.0006 4.2676

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8906 -105.6132 -104.5991 14.6423 -0.0016 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -765.188068045 Eh
Zero-point correction 0.288191 Eh
Thermal correction to Energy 0.304299 Eh
Thermal correction to Enthalpy 0.305244 Eh
Thermal correction to Gibbs Free Energy 0.244210 Eh
Sum of electronic and zero-point Energies -764.899877 Eh
Sum of electronic and thermal Energies -764.883769 Eh
Sum of electronic and thermal Enthalpies -764.882825 Eh
Sum of electronic and thermal Free Energies -764.943858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1741 0.8881 0.0003 4.2675

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7028 -107.1736 -104.5990 13.6025 0.0005 0.0007

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