GENERAL INFO

Title: 000248769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150324
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: -764.198970968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4896 -2.2425 0.7965 2.4296

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6292 -102.3090 -92.9114 -3.3794 -2.8914 4.8224

JOB |

Energies

Energy Value Units
SCF Done: -764.198963813 Eh
Zero-point correction 0.286347 Eh
Thermal correction to Energy 0.302150 Eh
Thermal correction to Enthalpy 0.303094 Eh
Thermal correction to Gibbs Free Energy 0.240938 Eh
Sum of electronic and zero-point Energies -763.912617 Eh
Sum of electronic and thermal Energies -763.896814 Eh
Sum of electronic and thermal Enthalpies -763.895870 Eh
Sum of electronic and thermal Free Energies -763.958026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7289 2.3174 0.0111 2.4294

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8693 -104.2696 -91.5786 0.6910 2.4181 -0.1083

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