GENERAL INFO

Title: 000224937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130595
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: -764.221922629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3256 4.8182 1.8787 6.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6142 -102.8063 -95.9293 -16.4647 -8.4236 -3.3504

JOB |

Energies

Energy Value Units
SCF Done: -764.221920493 Eh
Zero-point correction 0.286368 Eh
Thermal correction to Energy 0.302140 Eh
Thermal correction to Enthalpy 0.303084 Eh
Thermal correction to Gibbs Free Energy 0.240783 Eh
Sum of electronic and zero-point Energies -763.935552 Eh
Sum of electronic and thermal Energies -763.919781 Eh
Sum of electronic and thermal Enthalpies -763.918837 Eh
Sum of electronic and thermal Free Energies -763.981137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3103 4.8164 1.9100 6.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0040 -103.1898 -95.9736 -16.9008 -8.6552 -3.4813

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