GENERAL INFO

Title: 000233816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N2O2
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: -689.078981887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4709 -1.8772 -1.7306 3.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3592 -91.2935 -96.0086 6.4799 -5.5924 8.1013

JOB |

Energies

Energy Value Units
SCF Done: -689.078948951 Eh
Zero-point correction 0.280726 Eh
Thermal correction to Energy 0.295938 Eh
Thermal correction to Enthalpy 0.296882 Eh
Thermal correction to Gibbs Free Energy 0.238176 Eh
Sum of electronic and zero-point Energies -688.798222 Eh
Sum of electronic and thermal Energies -688.783011 Eh
Sum of electronic and thermal Enthalpies -688.782067 Eh
Sum of electronic and thermal Free Energies -688.840773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3376 2.5346 -0.8579 3.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9702 -86.5082 -101.0435 4.7485 7.4056 -4.1002

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