GENERAL INFO

Title: 000277612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N2O3
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: -764.236543896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6369 -0.2677 0.0683 1.6600

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6219 -105.5310 -106.3099 0.7288 -1.1927 -0.0988

JOB |

Energies

Energy Value Units
SCF Done: -764.236537324 Eh
Zero-point correction 0.283391 Eh
Thermal correction to Energy 0.300747 Eh
Thermal correction to Enthalpy 0.301691 Eh
Thermal correction to Gibbs Free Energy 0.235732 Eh
Sum of electronic and zero-point Energies -763.953147 Eh
Sum of electronic and thermal Energies -763.935790 Eh
Sum of electronic and thermal Enthalpies -763.934846 Eh
Sum of electronic and thermal Free Energies -764.000805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6006 0.4403 -0.0166 1.6602

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1021 -105.7233 -106.2923 0.3105 0.7663 -0.2710

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