GENERAL INFO

Title: 000129264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 N 3 O 2
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: -746.688042288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0478 -1.2620 0.7608 1.8081

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1431 -109.7543 -98.6353 -3.4304 -5.1213 -0.0317

JOB |

Energies

Energy Value Units
SCF Done: -746.688054277 Eh
Zero-point correction 0.337049 Eh
Thermal correction to Energy 0.357278 Eh
Thermal correction to Enthalpy 0.358222 Eh
Thermal correction to Gibbs Free Energy 0.287181 Eh
Sum of electronic and zero-point Energies -746.351005 Eh
Sum of electronic and thermal Energies -746.330777 Eh
Sum of electronic and thermal Enthalpies -746.329833 Eh
Sum of electronic and thermal Free Energies -746.400873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1153 1.2140 -0.7420 1.8078

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7400 -110.2660 -98.8094 2.0340 5.1425 -0.5424

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