GENERAL INFO

Title: 000229517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141528
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: -765.120261179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7210 -1.9311 -2.3537 3.4972

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7788 -99.4837 -104.6118 4.0135 0.6023 -3.4143

JOB |

Energies

Energy Value Units
SCF Done: -765.120249422 Eh
Zero-point correction 0.292307 Eh
Thermal correction to Energy 0.309193 Eh
Thermal correction to Enthalpy 0.310137 Eh
Thermal correction to Gibbs Free Energy 0.246552 Eh
Sum of electronic and zero-point Energies -764.827942 Eh
Sum of electronic and thermal Energies -764.811056 Eh
Sum of electronic and thermal Enthalpies -764.810112 Eh
Sum of electronic and thermal Free Energies -764.873698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6542 1.9795 -2.3615 3.4973

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6550 -99.4142 -104.8221 3.8563 0.2091 3.7812

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